(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate

C12H16N2O4 — CID 22367016

IUPAC(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(2)7-13-12(15)18-8-10-3-5-11(6-4-10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyMLJROGDWGYBCEO-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.48
Rot. Bonds5

About (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate

(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate (PubChem CID 22367016) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
PubChem CID22367016
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
SMILESCC(C)CNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(2)7-13-12(15)18-8-10-3-5-11(6-4-10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyMLJROGDWGYBCEO-UHFFFAOYSA-N
XLogP2.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylpropyl)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

(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate
CID 90180510
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate (CID 22367016) is (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate is CC(C)CNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate?
The InChIKey is MLJROGDWGYBCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(2)7-13-12(15)18-8-10-3-5-11(6-4-10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15).
What are the key properties of (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate?
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate has a molecular weight of 252.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 22367016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).