propyl N-(3-nitrophenyl)carbamate

C10H12N2O4 — CID 522989

IUPACpropyl N-(3-nitrophenyl)carbamate
SMILESCCCOC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-2-6-16-10(13)11-8-4-3-5-9(7-8)12(14)15/h3-5,7H,2,6H2,1H3,(H,11,13)
InChIKeyMQEORIYUQXEHOW-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.55
Rot. Bonds4

About propyl N-(3-nitrophenyl)carbamate

propyl N-(3-nitrophenyl)carbamate (PubChem CID 522989) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is propyl N-(3-nitrophenyl)carbamate.

Molecular Properties

Compound Namepropyl N-(3-nitrophenyl)carbamate
PubChem CID522989
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namepropyl N-(3-nitrophenyl)carbamate
SMILESCCCOC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-2-6-16-10(13)11-8-4-3-5-9(7-8)12(14)15/h3-5,7H,2,6H2,1H3,(H,11,13)
InChIKeyMQEORIYUQXEHOW-UHFFFAOYSA-N
XLogP2.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.55
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 propyl N-(3-nitrophenyl)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

butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
CID 2248452
propyl N-(3-bromophenyl)carbamate
CID 19165876
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
CID 87975197
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
butyl N-(4-nitrophenyl)carbamate
CID 522878
2-amino-2-methyl-N-(3-nitrophenyl)butanamide
CID 79797596

Frequently Asked Questions

What is the IUPAC name of propyl N-(3-nitrophenyl)carbamate?
The IUPAC name of propyl N-(3-nitrophenyl)carbamate (CID 522989) is propyl N-(3-nitrophenyl)carbamate.
What is the SMILES notation for propyl N-(3-nitrophenyl)carbamate?
The canonical SMILES for propyl N-(3-nitrophenyl)carbamate is CCCOC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of propyl N-(3-nitrophenyl)carbamate?
The InChIKey is MQEORIYUQXEHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-6-16-10(13)11-8-4-3-5-9(7-8)12(14)15/h3-5,7H,2,6H2,1H3,(H,11,13).
What are the key properties of propyl N-(3-nitrophenyl)carbamate?
propyl N-(3-nitrophenyl)carbamate has a molecular weight of 224.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(3-nitrophenyl)carbamate is sourced from PubChem (CID 522989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).