1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine

C9H12BrN3O2 — CID 79523633

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine
SMILESCCC(N)Cc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O2/c1-2-6(11)3-9-8(10)4-7(5-12-9)13(14)15/h4-6H,2-3,11H2,1H3
InChIKeyNXDUDVYBQCOSBL-UHFFFAOYSA-N
MW274.12 g/mol
LogP2.03
Rot. Bonds4

About 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine

1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine (PubChem CID 79523633) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine
PubChem CID79523633
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine
SMILESCCC(N)Cc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O2/c1-2-6(11)3-9-8(10)4-7(5-12-9)13(14)15/h4-6H,2-3,11H2,1H3
InChIKeyNXDUDVYBQCOSBL-UHFFFAOYSA-N
XLogP2.03
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 52.03
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 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine (CID 79523633) is 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine is CCC(N)Cc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine?
The InChIKey is NXDUDVYBQCOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-2-6(11)3-9-8(10)4-7(5-12-9)13(14)15/h4-6H,2-3,11H2,1H3.
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine?
1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine has a molecular weight of 274.12 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-2-pyridinyl)butan-2-amine is sourced from PubChem (CID 79523633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).