2-(6-bromo-3-nitroquinolin-4-yl)acetic acid

C11H7BrN2O4 — CID 104571308

IUPAC2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C11H7BrN2O4/c12-6-1-2-9-7(3-6)8(4-11(15)16)10(5-13-9)14(17)18/h1-3,5H,4H2,(H,15,16)
InChIKeyQDMZZYMMXSZXMI-UHFFFAOYSA-N
MW311.09 g/mol
LogP2.53
Rot. Bonds3

About 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid

2-(6-bromo-3-nitroquinolin-4-yl)acetic acid (PubChem CID 104571308) has the molecular formula C11H7BrN2O4 and a molecular weight of 311.09 g/mol. Its IUPAC name is 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
PubChem CID104571308
Molecular FormulaC11H7BrN2O4
Molecular Weight311.09 g/mol
Exact Mass309.96
IUPAC Name2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C11H7BrN2O4/c12-6-1-2-9-7(3-6)8(4-11(15)16)10(5-13-9)14(17)18/h1-3,5H,4H2,(H,15,16)
InChIKeyQDMZZYMMXSZXMI-UHFFFAOYSA-N
XLogP2.53
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 52.53
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'}

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Related Compounds

6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline
CID 63530544
2-(6-bromo-3-nitroquinolin-4-yl)-1-cyclopropylethanamine
CID 63353378
1-(6-bromo-3-nitroquinolin-4-yl)-N-ethylpropan-2-amine
CID 63200163
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
1-(6-bromo-3-nitroquinolin-4-yl)-N-propylpropan-2-amine
CID 63200316
3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
CID 55161443
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine
CID 65249523
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
[1-[(7-bromo-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-yl]carbamic acid
CID 68818638
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid?
The IUPAC name of 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid (CID 104571308) is 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid is O=C(O)Cc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid?
The InChIKey is QDMZZYMMXSZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O4/c12-6-1-2-9-7(3-6)8(4-11(15)16)10(5-13-9)14(17)18/h1-3,5H,4H2,(H,15,16).
What are the key properties of 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid?
2-(6-bromo-3-nitroquinolin-4-yl)acetic acid has a molecular weight of 311.09 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-nitroquinolin-4-yl)acetic acid is sourced from PubChem (CID 104571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).