(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate

C15H13ClN2O6 — CID 22600008

IUPAC(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate
SMILESCOc1cc(Cl)c(NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C15H13ClN2O6/c1-23-14-6-11(16)12(7-13(14)19)17-15(20)24-8-9-2-4-10(5-3-9)18(21)22/h2-7,19H,8H2,1H3,(H,17,20)
InChIKeyMXJCZXMQYSCUMM-UHFFFAOYSA-N
MW352.73 g/mol
LogP3.71
Rot. Bonds5

About (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate

(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate (PubChem CID 22600008) has the molecular formula C15H13ClN2O6 and a molecular weight of 352.73 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate
PubChem CID22600008
Molecular FormulaC15H13ClN2O6
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate
SMILESCOc1cc(Cl)c(NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1O
InChIInChI=1S/C15H13ClN2O6/c1-23-14-6-11(16)12(7-13(14)19)17-15(20)24-8-9-2-4-10(5-3-9)18(21)22/h2-7,19H,8H2,1H3,(H,17,20)
InChIKeyMXJCZXMQYSCUMM-UHFFFAOYSA-N
XLogP3.71
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)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-fluorophenyl)methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 3455489
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
benzyl N-(4-carbamoyl-2-chloro-5-methoxyphenyl)carbamate
CID 173319571
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
N-(2-chloro-4-nitrophenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2896964
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate (CID 22600008) is (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate is COc1cc(Cl)c(NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1O.
What is the InChIKey of (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate?
The InChIKey is MXJCZXMQYSCUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6/c1-23-14-6-11(16)12(7-13(14)19)17-15(20)24-8-9-2-4-10(5-3-9)18(21)22/h2-7,19H,8H2,1H3,(H,17,20).
What are the key properties of (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate?
(4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate has a molecular weight of 352.73 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(2-chloro-5-hydroxy-4-methoxyphenyl)carbamate is sourced from PubChem (CID 22600008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).