N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline

C12H13FN2O2 — CID 103591889

IUPACN-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NC2CC=CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O2/c1-8-6-11(14-9-4-2-3-5-9)12(15(16)17)7-10(8)13/h2-3,6-7,9,14H,4-5H2,1H3
InChIKeyZICPFBRJNKFHPE-UHFFFAOYSA-N
MW236.25 g/mol
LogP3.17
Rot. Bonds3

About N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline

N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline (PubChem CID 103591889) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
PubChem CID103591889
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC NameN-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NC2CC=CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O2/c1-8-6-11(14-9-4-2-3-5-9)12(15(16)17)7-10(8)13/h2-3,6-7,9,14H,4-5H2,1H3
InChIKeyZICPFBRJNKFHPE-UHFFFAOYSA-N
XLogP3.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline 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

N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
N-(4-fluoro-5-methyl-2-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 103591737
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
4-fluoro-N-(2-methoxycyclopentyl)-5-methyl-2-nitroaniline
CID 103591652
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594201
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567

Frequently Asked Questions

What is the IUPAC name of N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline?
The IUPAC name of N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline (CID 103591889) is N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline.
What is the SMILES notation for N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline?
The canonical SMILES for N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline is Cc1cc(NC2CC=CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline?
The InChIKey is ZICPFBRJNKFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-8-6-11(14-9-4-2-3-5-9)12(15(16)17)7-10(8)13/h2-3,6-7,9,14H,4-5H2,1H3.
What are the key properties of N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline?
N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline has a molecular weight of 236.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline is sourced from PubChem (CID 103591889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).