methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate

C30H18Cl8N2O13 — CID 162235502

IUPACmethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate
SMILESCC(=O)Oc1cc(Cl)c(Cl)cc1Cl.COC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1cc(Cl)c(Cl)cc1Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5Cl3O2.C8H7NO5.C7H2Cl4O2.C7H4ClNO4/c1-4(12)13-8-3-6(10)5(9)2-7(8)11;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12;8-3-1-5(10)6(2-4(3)9)13-7(11)12;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h2-3H,1H3;2-5H,1H3;1-2H;1-4H
InChIKeyZVZQIGLRUDAJJX-UHFFFAOYSA-N
MW898.10 g/mol
LogP12.03
Rot. Bonds6

About methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate

methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate (PubChem CID 162235502) has the molecular formula C30H18Cl8N2O13 and a molecular weight of 898.10 g/mol. Its IUPAC name is methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate.

Molecular Properties

Compound Namemethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate
PubChem CID162235502
Molecular FormulaC30H18Cl8N2O13
Molecular Weight898.10 g/mol
Exact Mass893.83
IUPAC Namemethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate
SMILESCC(=O)Oc1cc(Cl)c(Cl)cc1Cl.COC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1cc(Cl)c(Cl)cc1Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5Cl3O2.C8H7NO5.C7H2Cl4O2.C7H4ClNO4/c1-4(12)13-8-3-6(10)5(9)2-7(8)11;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12;8-3-1-5(10)6(2-4(3)9)13-7(11)12;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h2-3H,1H3;2-5H,1H3;1-2H;1-4H
InChIKeyZVZQIGLRUDAJJX-UHFFFAOYSA-N
XLogP12.03
TPSA200.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.10
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) acetate
CID 14345185
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
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
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
CID 59053947
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564232
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate?
The IUPAC name of methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate (CID 162235502) is methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate.
What is the SMILES notation for methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate?
The canonical SMILES for methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate is CC(=O)Oc1cc(Cl)c(Cl)cc1Cl.COC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1cc(Cl)c(Cl)cc1Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate?
The InChIKey is ZVZQIGLRUDAJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2.C8H7NO5.C7H2Cl4O2.C7H4ClNO4/c1-4(12)13-8-3-6(10)5(9)2-7(8)11;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12;8-3-1-5(10)6(2-4(3)9)13-7(11)12;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h2-3H,1H3;2-5H,1H3;1-2H;1-4H.
What are the key properties of methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate?
methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate has a molecular weight of 898.10 g/mol, XLogP of 12.03, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate is sourced from PubChem (CID 162235502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).