(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate

C16H13ClN2O5 — CID 20525023

IUPAC(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
SMILESO=C(Cl)CN(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H13ClN2O5/c17-15(20)10-18(13-4-2-1-3-5-13)16(21)24-11-12-6-8-14(9-7-12)19(22)23/h1-9H,10-11H2
InChIKeyOLMHERFIRDOCKV-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.50
Rot. Bonds6

About (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate

(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate (PubChem CID 20525023) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
PubChem CID20525023
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
SMILESO=C(Cl)CN(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H13ClN2O5/c17-15(20)10-18(13-4-2-1-3-5-13)16(21)24-11-12-6-8-14(9-7-12)19(22)23/h1-9H,10-11H2
InChIKeyOLMHERFIRDOCKV-UHFFFAOYSA-N
XLogP3.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
CID 60825920
(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
CID 22631864
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112
benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate
CID 19878623
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate (CID 20525023) is (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate is O=C(Cl)CN(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate?
The InChIKey is OLMHERFIRDOCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-15(20)10-18(13-4-2-1-3-5-13)16(21)24-11-12-6-8-14(9-7-12)19(22)23/h1-9H,10-11H2.
What are the key properties of (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate?
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate has a molecular weight of 348.74 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate is sourced from PubChem (CID 20525023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).