3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol

C13H13BrN2O3 — CID 55161443

IUPAC3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
SMILESCC(O)C(C)c1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C13H13BrN2O3/c1-7(8(2)17)13-10-5-9(14)3-4-11(10)15-6-12(13)16(18)19/h3-8,17H,1-2H3
InChIKeyUVAVREIXIDFCLF-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.39
Rot. Bonds3

About 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol

3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol (PubChem CID 55161443) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol.

Molecular Properties

Compound Name3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
PubChem CID55161443
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
SMILESCC(O)C(C)c1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C13H13BrN2O3/c1-7(8(2)17)13-10-5-9(14)3-4-11(10)15-6-12(13)16(18)19/h3-8,17H,1-2H3
InChIKeyUVAVREIXIDFCLF-UHFFFAOYSA-N
XLogP3.39
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.39
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

2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
CID 104571308
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
1-(6-bromo-3-nitroquinolin-4-yl)-N-ethylpropan-2-amine
CID 63200163
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline
CID 63530544
1-(6-bromo-3-nitroquinolin-4-yl)-N-propylpropan-2-amine
CID 63200316
2-(6-bromo-3-nitroquinolin-4-yl)-1-cyclopropylethanamine
CID 63353378
1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine
CID 65249523
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
CID 59620045
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol?
The IUPAC name of 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol (CID 55161443) is 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol.
What is the SMILES notation for 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol?
The canonical SMILES for 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol is CC(O)C(C)c1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol?
The InChIKey is UVAVREIXIDFCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7(8(2)17)13-10-5-9(14)3-4-11(10)15-6-12(13)16(18)19/h3-8,17H,1-2H3.
What are the key properties of 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol?
3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol has a molecular weight of 325.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol is sourced from PubChem (CID 55161443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).