methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate

C15H16ClNO3 — CID 166438645

IUPACmethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate
SMILESCCCCn1cc(C(=O)OC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C15H16ClNO3/c1-3-4-7-17-9-12(15(19)20-2)14(18)11-6-5-10(16)8-13(11)17/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRNJJNDQGXHFUMN-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.24
Rot. Bonds4

About methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate

methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate (PubChem CID 166438645) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate
PubChem CID166438645
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Namemethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate
SMILESCCCCn1cc(C(=O)OC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C15H16ClNO3/c1-3-4-7-17-9-12(15(19)20-2)14(18)11-6-5-10(16)8-13(11)17/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRNJJNDQGXHFUMN-UHFFFAOYSA-N
XLogP3.24
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate (CID 166438645) is methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate is CCCCn1cc(C(=O)OC)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
The InChIKey is RNJJNDQGXHFUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-3-4-7-17-9-12(15(19)20-2)14(18)11-6-5-10(16)8-13(11)17/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 166438645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).