(2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate

C24H20Cl5N5O10 — CID 160708183

IUPAC(2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate
SMILESCNC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CNC(=O)Oc1ccc([N+](=O)[O-])cc1.CNC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H4Cl5NO2.2C8H8N2O4/c1-14-8(15)16-7-5(12)3(10)2(9)4(11)6(7)13;1-9-8(11)14-7-4-2-6(3-5-7)10(12)13;1-9-8(11)14-7-5-3-2-4-6(7)10(12)13/h1H3,(H,14,15);2*2-5H,1H3,(H,9,11)
InChIKeyRRMUMVGAYRVOIR-UHFFFAOYSA-N
MW715.71 g/mol
LogP7.30
Rot. Bonds5

About (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate

(2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate (PubChem CID 160708183) has the molecular formula C24H20Cl5N5O10 and a molecular weight of 715.71 g/mol. Its IUPAC name is (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate.

Molecular Properties

Compound Name(2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate
PubChem CID160708183
Molecular FormulaC24H20Cl5N5O10
Molecular Weight715.71 g/mol
Exact Mass712.97
IUPAC Name(2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate
SMILESCNC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CNC(=O)Oc1ccc([N+](=O)[O-])cc1.CNC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H4Cl5NO2.2C8H8N2O4/c1-14-8(15)16-7-5(12)3(10)2(9)4(11)6(7)13;1-9-8(11)14-7-4-2-6(3-5-7)10(12)13;1-9-8(11)14-7-5-3-2-4-6(7)10(12)13/h1H3,(H,14,15);2*2-5H,1H3,(H,9,11)
InChIKeyRRMUMVGAYRVOIR-UHFFFAOYSA-N
XLogP7.30
TPSA201.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.71
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

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
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate
CID 21397611
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
N-methyl-1-(2-nitrophenoxy)-2-phenylprop-1-en-1-amine
CID 174248353
(4-nitrophenyl) N-[4-(2-carbamoylphenoxy)cyclohexyl]carbamate
CID 137413316
(2-chloro-3-nitrophenyl) acetate
CID 70379964
(4-nitrophenyl) N-[(1S)-1-(3-chlorophenyl)ethyl]carbamate
CID 86718082
(2-nitro-3-pyridinyl) N-methylcarbamate
CID 45116340

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate?
The IUPAC name of (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate (CID 160708183) is (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate.
What is the SMILES notation for (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate?
The canonical SMILES for (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate is CNC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.CNC(=O)Oc1ccc([N+](=O)[O-])cc1.CNC(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate?
The InChIKey is RRMUMVGAYRVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl5NO2.2C8H8N2O4/c1-14-8(15)16-7-5(12)3(10)2(9)4(11)6(7)13;1-9-8(11)14-7-4-2-6(3-5-7)10(12)13;1-9-8(11)14-7-5-3-2-4-6(7)10(12)13/h1H3,(H,14,15);2*2-5H,1H3,(H,9,11).
What are the key properties of (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate?
(2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate has a molecular weight of 715.71 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) N-methylcarbamate;(4-nitrophenyl) N-methylcarbamate;(2,3,4,5,6-pentachlorophenyl) N-methylcarbamate is sourced from PubChem (CID 160708183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).