trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile

C12H12BrN3O2 — CID 96525958

IUPACtrans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
SMILESN#C[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O2/c13-9-4-5-11(12(6-9)16(17)18)15-10-3-1-2-8(10)7-14/h4-6,8,10,15H,1-3H2/t8-,10-/m0/s1
InChIKeyAVFRTINFHUSBRX-WPRPVWTQSA-N
MW310.15 g/mol
LogP3.46
Rot. Bonds3

About trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile

trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile (PubChem CID 96525958) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
PubChem CID96525958
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Nametrans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
SMILESN#C[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O2/c13-9-4-5-11(12(6-9)16(17)18)15-10-3-1-2-8(10)7-14/h4-6,8,10,15H,1-3H2/t8-,10-/m0/s1
InChIKeyAVFRTINFHUSBRX-WPRPVWTQSA-N
XLogP3.46
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.46
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 trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile 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-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
2-(4-bromo-2-chloroanilino)cyclopentane-1-carbonitrile
CID 62743205
2-(4-bromo-2-methylanilino)cyclopentane-1-carbonitrile
CID 62742205
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
CID 131729090
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
CID 67336014
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile (CID 96525958) is trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile is N#C[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile?
The InChIKey is AVFRTINFHUSBRX-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-9-4-5-11(12(6-9)16(17)18)15-10-3-1-2-8(10)7-14/h4-6,8,10,15H,1-3H2/t8-,10-/m0/s1.
What are the key properties of trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile?
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile has a molecular weight of 310.15 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 96525958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).