6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline

C15H16BrClN2O2 — CID 63530544

IUPAC6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline
SMILESCC(C)(C)C(Cl)Cc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C15H16BrClN2O2/c1-15(2,3)14(17)7-11-10-6-9(16)4-5-12(10)18-8-13(11)19(20)21/h4-6,8,14H,7H2,1-3H3
InChIKeyYFMRKGWPMRFSQT-UHFFFAOYSA-N
MW371.66 g/mol
LogP5.10
Rot. Bonds3

About 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline

6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline (PubChem CID 63530544) has the molecular formula C15H16BrClN2O2 and a molecular weight of 371.66 g/mol. Its IUPAC name is 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline.

Molecular Properties

Compound Name6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline
PubChem CID63530544
Molecular FormulaC15H16BrClN2O2
Molecular Weight371.66 g/mol
Exact Mass370.01
IUPAC Name6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline
SMILESCC(C)(C)C(Cl)Cc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C15H16BrClN2O2/c1-15(2,3)14(17)7-11-10-6-9(16)4-5-12(10)18-8-13(11)19(20)21/h4-6,8,14H,7H2,1-3H3
InChIKeyYFMRKGWPMRFSQT-UHFFFAOYSA-N
XLogP5.10
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
1-(6-bromo-3-nitroquinolin-4-yl)-N-ethylpropan-2-amine
CID 63200163
2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
CID 104571308
2-(6-bromo-3-nitroquinolin-4-yl)-1-cyclopropylethanamine
CID 63353378
1-(6-bromo-3-nitroquinolin-4-yl)-N-propylpropan-2-amine
CID 63200316
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
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
1-(6-bromo-3-nitroquinolin-4-yl)-N-methylpyrrolidin-3-amine
CID 115300891
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine
CID 65249523

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline?
The IUPAC name of 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline (CID 63530544) is 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline.
What is the SMILES notation for 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline?
The canonical SMILES for 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline is CC(C)(C)C(Cl)Cc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline?
The InChIKey is YFMRKGWPMRFSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2O2/c1-15(2,3)14(17)7-11-10-6-9(16)4-5-12(10)18-8-13(11)19(20)21/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline?
6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline has a molecular weight of 371.66 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(2-chloro-3,3-dimethylbutyl)-3-nitroquinoline is sourced from PubChem (CID 63530544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).