benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate

C17H17N3O4 — CID 169471978

IUPACbenzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
SMILESNc1ccc(C=CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c18-15-9-8-13(11-16(15)20(22)23)7-4-10-19-17(21)24-12-14-5-2-1-3-6-14/h1-9,11H,10,12,18H2,(H,19,21)
InChIKeyKHFIMJJCQXYJJY-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.12
Rot. Bonds6

About benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate

benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169471978) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169471978
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namebenzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
SMILESNc1ccc(C=CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c18-15-9-8-13(11-16(15)20(22)23)7-4-10-19-17(21)24-12-14-5-2-1-3-6-14/h1-9,11H,10,12,18H2,(H,19,21)
InChIKeyKHFIMJJCQXYJJY-UHFFFAOYSA-N
XLogP3.12
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]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

benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472087
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
benzyl N-[3-(4-hydroxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472256
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472502
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate (CID 169471978) is benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate is Nc1ccc(C=CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is KHFIMJJCQXYJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c18-15-9-8-13(11-16(15)20(22)23)7-4-10-19-17(21)24-12-14-5-2-1-3-6-14/h1-9,11H,10,12,18H2,(H,19,21).
What are the key properties of benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).