N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine

C13H13BrN2O2 — CID 43791212

IUPACN-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1CC2CC=CC21
InChIInChI=1S/C13H13BrN2O2/c14-9-4-5-11(13(7-9)16(17)18)15-12-6-8-2-1-3-10(8)12/h1,3-5,7-8,10,12,15H,2,6H2
InChIKeyVHXZSJLMMUFFMK-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.73
Rot. Bonds3

About N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 43791212) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID43791212
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC NameN-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1CC2CC=CC21
InChIInChI=1S/C13H13BrN2O2/c14-9-4-5-11(13(7-9)16(17)18)15-12-6-8-2-1-3-10(8)12/h1,3-5,7-8,10,12,15H,2,6H2
InChIKeyVHXZSJLMMUFFMK-UHFFFAOYSA-N
XLogP3.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.73
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-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine 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-(4,5-dimethyl-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 62100140
N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 54968199
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
N-(2,4-difluoro-6-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 81310682
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 114001599
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 107632980
(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
CID 141359775

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 43791212) is N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine is O=[N+]([O-])c1cc(Br)ccc1NC1CC2CC=CC21.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is VHXZSJLMMUFFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-9-4-5-11(13(7-9)16(17)18)15-12-6-8-2-1-3-10(8)12/h1,3-5,7-8,10,12,15H,2,6H2.
What are the key properties of N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 309.16 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 43791212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).