(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate

C16H13ClN2O5 — CID 88756555

IUPAC(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
SMILESO=C(NC(C(=O)Cl)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN2O5/c17-15(20)14(12-4-2-1-3-5-12)18-16(21)24-10-11-6-8-13(9-7-11)19(22)23/h1-9,14H,10H2,(H,18,21)
InChIKeyDMNJUYWEMYARGA-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.33
Rot. Bonds6

About (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate

(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate (PubChem CID 88756555) 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-oxo-1-phenylethyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
PubChem CID88756555
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
SMILESO=C(NC(C(=O)Cl)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13ClN2O5/c17-15(20)14(12-4-2-1-3-5-12)18-16(21)24-10-11-6-8-13(9-7-11)19(22)23/h1-9,14H,10H2,(H,18,21)
InChIKeyDMNJUYWEMYARGA-UHFFFAOYSA-N
XLogP3.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.33
H-Bond Donors ≤ 51
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'}

Analyze (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
CID 141350715
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate (CID 88756555) is (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate is O=C(NC(C(=O)Cl)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate?
The InChIKey is DMNJUYWEMYARGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-15(20)14(12-4-2-1-3-5-12)18-16(21)24-10-11-6-8-13(9-7-11)19(22)23/h1-9,14H,10H2,(H,18,21).
What are the key properties of (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate?
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate has a molecular weight of 348.74 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate is sourced from PubChem (CID 88756555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).