(4-nitrophenyl) N-butylcarbamate

C11H14N2O4 — CID 3017401

IUPAC(4-nitrophenyl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-2-3-8-12-11(14)17-10-6-4-9(5-7-10)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14)
InChIKeyLXLRTTHROGSMBS-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.48
Rot. Bonds5

About (4-nitrophenyl) N-butylcarbamate

(4-nitrophenyl) N-butylcarbamate (PubChem CID 3017401) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (4-nitrophenyl) N-butylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-butylcarbamate
PubChem CID3017401
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(4-nitrophenyl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-2-3-8-12-11(14)17-10-6-4-9(5-7-10)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14)
InChIKeyLXLRTTHROGSMBS-UHFFFAOYSA-N
XLogP2.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) N-butylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-butylcarbamate?
The IUPAC name of (4-nitrophenyl) N-butylcarbamate (CID 3017401) is (4-nitrophenyl) N-butylcarbamate.
What is the SMILES notation for (4-nitrophenyl) N-butylcarbamate?
The canonical SMILES for (4-nitrophenyl) N-butylcarbamate is CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-butylcarbamate?
The InChIKey is LXLRTTHROGSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-3-8-12-11(14)17-10-6-4-9(5-7-10)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14).
What are the key properties of (4-nitrophenyl) N-butylcarbamate?
(4-nitrophenyl) N-butylcarbamate has a molecular weight of 238.24 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) N-butylcarbamate is sourced from PubChem (CID 3017401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).