3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid

C15H16ClNO2 — CID 3117143

IUPAC3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid
SMILESCCCCc1c(C)nc2ccc(C(=O)O)cc2c1Cl
InChIInChI=1S/C15H16ClNO2/c1-3-4-5-11-9(2)17-13-7-6-10(15(18)19)8-12(13)14(11)16/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyKYANGMAYKKGXRM-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.24
Rot. Bonds4

About 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid

3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid (PubChem CID 3117143) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid
PubChem CID3117143
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid
SMILESCCCCc1c(C)nc2ccc(C(=O)O)cc2c1Cl
InChIInChI=1S/C15H16ClNO2/c1-3-4-5-11-9(2)17-13-7-6-10(15(18)19)8-12(13)14(11)16/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyKYANGMAYKKGXRM-UHFFFAOYSA-N
XLogP4.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid?
The IUPAC name of 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid (CID 3117143) is 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid.
What is the SMILES notation for 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid?
The canonical SMILES for 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid is CCCCc1c(C)nc2ccc(C(=O)O)cc2c1Cl.
What is the InChIKey of 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid?
The InChIKey is KYANGMAYKKGXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-3-4-5-11-9(2)17-13-7-6-10(15(18)19)8-12(13)14(11)16/h6-8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid?
3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid has a molecular weight of 277.75 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid is sourced from PubChem (CID 3117143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).