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

C17H15FN2O4 — CID 169472031

IUPACbenzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(F)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H15FN2O4/c18-15-9-8-14(16(11-15)20(22)23)7-4-10-19-17(21)24-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,21)
InChIKeyWQEHIJCNJSULNW-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.67
Rot. Bonds6

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

benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169472031) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169472031
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Namebenzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(F)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H15FN2O4/c18-15-9-8-14(16(11-15)20(22)23)7-4-10-19-17(21)24-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,21)
InChIKeyWQEHIJCNJSULNW-UHFFFAOYSA-N
XLogP3.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.67
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 benzyl N-[3-(4-fluoro-2-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-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472256
methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472544
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471475
benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472087
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472502

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate (CID 169472031) is benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(F)cc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is WQEHIJCNJSULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-15-9-8-14(16(11-15)20(22)23)7-4-10-19-17(21)24-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,19,21).
What are the key properties of benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 330.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).