butyl 6-bromo-2-methylquinoline-4-carboxylate

C15H16BrNO2 — CID 3114261

IUPACbutyl 6-bromo-2-methylquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cc(C)nc2ccc(Br)cc12
InChIInChI=1S/C15H16BrNO2/c1-3-4-7-19-15(18)13-8-10(2)17-14-6-5-11(16)9-12(13)14/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZSHGZDRUCZVLKJ-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.26
Rot. Bonds4

About butyl 6-bromo-2-methylquinoline-4-carboxylate

butyl 6-bromo-2-methylquinoline-4-carboxylate (PubChem CID 3114261) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is butyl 6-bromo-2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Namebutyl 6-bromo-2-methylquinoline-4-carboxylate
PubChem CID3114261
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Namebutyl 6-bromo-2-methylquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cc(C)nc2ccc(Br)cc12
InChIInChI=1S/C15H16BrNO2/c1-3-4-7-19-15(18)13-8-10(2)17-14-6-5-11(16)9-12(13)14/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZSHGZDRUCZVLKJ-UHFFFAOYSA-N
XLogP4.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 6-bromo-2-methylquinoline-4-carboxylate?
The IUPAC name of butyl 6-bromo-2-methylquinoline-4-carboxylate (CID 3114261) is butyl 6-bromo-2-methylquinoline-4-carboxylate.
What is the SMILES notation for butyl 6-bromo-2-methylquinoline-4-carboxylate?
The canonical SMILES for butyl 6-bromo-2-methylquinoline-4-carboxylate is CCCCOC(=O)c1cc(C)nc2ccc(Br)cc12.
What is the InChIKey of butyl 6-bromo-2-methylquinoline-4-carboxylate?
The InChIKey is ZSHGZDRUCZVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-3-4-7-19-15(18)13-8-10(2)17-14-6-5-11(16)9-12(13)14/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of butyl 6-bromo-2-methylquinoline-4-carboxylate?
butyl 6-bromo-2-methylquinoline-4-carboxylate has a molecular weight of 322.20 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-bromo-2-methylquinoline-4-carboxylate is sourced from PubChem (CID 3114261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).