1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine

C10H12BrN3O2 — CID 82864711

IUPAC1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C10H12BrN3O2/c11-9-5-7(1-2-10(9)14(15)16)13-8-3-6(12)4-8/h1-2,5-6,8,13H,3-4,12H2
InChIKeyMWEYOHLTCJWBLZ-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.26
Rot. Bonds3

About 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine

1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine (PubChem CID 82864711) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine
PubChem CID82864711
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C10H12BrN3O2/c11-9-5-7(1-2-10(9)14(15)16)13-8-3-6(12)4-8/h1-2,5-6,8,13H,3-4,12H2
InChIKeyMWEYOHLTCJWBLZ-UHFFFAOYSA-N
XLogP2.26
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.26
H-Bond Donors ≤ 52
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 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine 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-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
N-(3-bromo-4-nitrophenyl)-1,2,5-trimethylpiperidin-4-amine
CID 82865025
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
3-chloro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103562261

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine (CID 82864711) is 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine is NC1CC(Nc2ccc([N+](=O)[O-])c(Br)c2)C1.
What is the InChIKey of 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine?
The InChIKey is MWEYOHLTCJWBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c11-9-5-7(1-2-10(9)14(15)16)13-8-3-6(12)4-8/h1-2,5-6,8,13H,3-4,12H2.
What are the key properties of 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine?
1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine has a molecular weight of 286.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine is sourced from PubChem (CID 82864711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).