methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate

C72H44Cl10F15N5O30 — CID 159460927

IUPACmethyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate
SMILESCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(=O)Oc1ccccc1[N+](=O)[O-].CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.COC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(=O)Oc1ccc([N+](=O)[O-])cc1.COC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H3Cl5O3.C8H3Cl5O2.C8H4F5NO2.C8H3F5O3.C8H3F5O2.2C8H7NO5.2C8H7NO4/c1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-14-8(15)16-7-5(12)3(10)2(9)4(11)6(7)13;1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12;1-13-8(10)14-7-5-3-2-4-6(7)9(11)12;1-6(10)13-8-4-2-7(3-5-8)9(11)12;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1H3;1H3;1H3,(H,14,15);1H3;1H3;2*2-5H,1H3;2*2-5H,1H3
InChIKeyLUOVOZFOXZSXNU-UHFFFAOYSA-N
MW2098.65 g/mol
LogP23.43
Rot. Bonds13

About methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate

methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate (PubChem CID 159460927) has the molecular formula C72H44Cl10F15N5O30 and a molecular weight of 2098.65 g/mol. Its IUPAC name is methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate.

Molecular Properties

Compound Namemethyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate
PubChem CID159460927
Molecular FormulaC72H44Cl10F15N5O30
Molecular Weight2098.65 g/mol
Exact Mass2092.87
IUPAC Namemethyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate
SMILESCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(=O)Oc1ccccc1[N+](=O)[O-].CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.COC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(=O)Oc1ccc([N+](=O)[O-])cc1.COC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H3Cl5O3.C8H3Cl5O2.C8H4F5NO2.C8H3F5O3.C8H3F5O2.2C8H7NO5.2C8H7NO4/c1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-14-8(15)16-7-5(12)3(10)2(9)4(11)6(7)13;1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12;1-13-8(10)14-7-5-3-2-4-6(7)9(11)12;1-6(10)13-8-4-2-7(3-5-8)9(11)12;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1H3;1H3;1H3,(H,14,15);1H3;1H3;2*2-5H,1H3;2*2-5H,1H3
InChIKeyLUOVOZFOXZSXNU-UHFFFAOYSA-N
XLogP23.43
TPSA458.21 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002098.65
LogP ≤ 523.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate?
The IUPAC name of methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate (CID 159460927) is methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate.
What is the SMILES notation for methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate?
The canonical SMILES for methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate is CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(=O)Oc1ccccc1[N+](=O)[O-].CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.COC(=O)Oc1c(F)c(F)c(F)c(F)c1F.COC(=O)Oc1ccc([N+](=O)[O-])cc1.COC(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate?
The InChIKey is LUOVOZFOXZSXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl5O3.C8H3Cl5O2.C8H4F5NO2.C8H3F5O3.C8H3F5O2.2C8H7NO5.2C8H7NO4/c1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-14-8(15)16-7-5(12)3(10)2(9)4(11)6(7)13;1-15-8(14)16-7-5(12)3(10)2(9)4(11)6(7)13;1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12;1-13-8(10)14-7-5-3-2-4-6(7)9(11)12;1-6(10)13-8-4-2-7(3-5-8)9(11)12;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1H3;1H3;1H3,(H,14,15);1H3;1H3;2*2-5H,1H3;2*2-5H,1H3.
What are the key properties of methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate?
methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate has a molecular weight of 2098.65 g/mol, XLogP of 23.43, 13 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2-nitrophenyl) carbonate;methyl (4-nitrophenyl) carbonate;methyl (2,3,4,5,6-pentachlorophenyl) carbonate;methyl (2,3,4,5,6-pentafluorophenyl) carbonate;(2-nitrophenyl) acetate;(4-nitrophenyl) acetate;(2,3,4,5,6-pentachlorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) N-methylcarbamate is sourced from PubChem (CID 159460927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).