butyl N-(4-nitrophenyl)carbamate

C11H14N2O4 — CID 522878

IUPACbutyl N-(4-nitrophenyl)carbamate
SMILESCCCCOC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-2-3-8-17-11(14)12-9-4-6-10(7-5-9)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14)
InChIKeyFWMIXGBPRUFSQN-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.94
Rot. Bonds5

About butyl N-(4-nitrophenyl)carbamate

butyl N-(4-nitrophenyl)carbamate (PubChem CID 522878) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is butyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Namebutyl N-(4-nitrophenyl)carbamate
PubChem CID522878
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namebutyl N-(4-nitrophenyl)carbamate
SMILESCCCCOC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-2-3-8-17-11(14)12-9-4-6-10(7-5-9)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14)
InChIKeyFWMIXGBPRUFSQN-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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 butyl N-(4-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

[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
CID 71427555
2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
CID 2248452
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 15916634
2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate
CID 71294606
N-(4-nitrophenyl)hexadecanamide
CID 14087849

Frequently Asked Questions

What is the IUPAC name of butyl N-(4-nitrophenyl)carbamate?
The IUPAC name of butyl N-(4-nitrophenyl)carbamate (CID 522878) is butyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for butyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for butyl N-(4-nitrophenyl)carbamate is CCCCOC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl N-(4-nitrophenyl)carbamate?
The InChIKey is FWMIXGBPRUFSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-3-8-17-11(14)12-9-4-6-10(7-5-9)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14).
What are the key properties of butyl N-(4-nitrophenyl)carbamate?
butyl N-(4-nitrophenyl)carbamate has a molecular weight of 238.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 522878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).