2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid

C12H10BrN3O4 — CID 43621517

IUPAC2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
SMILESCC(Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H10BrN3O4/c1-6(12(17)18)15-11-8-4-7(13)2-3-9(8)14-5-10(11)16(19)20/h2-6H,1H3,(H,14,15)(H,17,18)
InChIKeyMGZHKEGWHBMWNZ-UHFFFAOYSA-N
MW340.13 g/mol
LogP2.79
Rot. Bonds4

About 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid

2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid (PubChem CID 43621517) has the molecular formula C12H10BrN3O4 and a molecular weight of 340.13 g/mol. Its IUPAC name is 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
PubChem CID43621517
Molecular FormulaC12H10BrN3O4
Molecular Weight340.13 g/mol
Exact Mass338.99
IUPAC Name2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
SMILESCC(Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H10BrN3O4/c1-6(12(17)18)15-11-8-4-7(13)2-3-9(8)14-5-10(11)16(19)20/h2-6H,1H3,(H,14,15)(H,17,18)
InChIKeyMGZHKEGWHBMWNZ-UHFFFAOYSA-N
XLogP2.79
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.79
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 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid 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

6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
CID 55161443
2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
CID 104571308
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
CID 59620045
1-(6-bromo-3-nitroquinolin-4-yl)-N-ethylpropan-2-amine
CID 63200163
[1-[(7-bromo-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-yl]carbamic acid
CID 68818638
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid (CID 43621517) is 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid is CC(Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid?
The InChIKey is MGZHKEGWHBMWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4/c1-6(12(17)18)15-11-8-4-7(13)2-3-9(8)14-5-10(11)16(19)20/h2-6H,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid?
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid has a molecular weight of 340.13 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid is sourced from PubChem (CID 43621517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).