N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine

C13H13BrN4O2 — CID 103519571

IUPACN'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
SMILESNC(CNc1c(Br)cncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H13BrN4O2/c14-10-6-16-8-12(18(19)20)13(10)17-7-11(15)9-4-2-1-3-5-9/h1-6,8,11H,7,15H2,(H,16,17)
InChIKeyXOFIRDOTZQEEHA-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.86
Rot. Bonds5

About N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine

N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine (PubChem CID 103519571) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
PubChem CID103519571
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
SMILESNC(CNc1c(Br)cncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H13BrN4O2/c14-10-6-16-8-12(18(19)20)13(10)17-7-11(15)9-4-2-1-3-5-9/h1-6,8,11H,7,15H2,(H,16,17)
InChIKeyXOFIRDOTZQEEHA-UHFFFAOYSA-N
XLogP2.86
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine 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 N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine (CID 103519571) is N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine is NC(CNc1c(Br)cncc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine?
The InChIKey is XOFIRDOTZQEEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-10-6-16-8-12(18(19)20)13(10)17-7-11(15)9-4-2-1-3-5-9/h1-6,8,11H,7,15H2,(H,16,17).
What are the key properties of N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine?
N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine has a molecular weight of 337.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 103519571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).