methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate

C15H16ClNO2 — CID 63376606

IUPACmethyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate
SMILESCCC(C)c1ccc2nc(C(=O)OC)cc(Cl)c2c1
InChIInChI=1S/C15H16ClNO2/c1-4-9(2)10-5-6-13-11(7-10)12(16)8-14(17-13)15(18)19-3/h5-9H,4H2,1-3H3
InChIKeyKAFXVCVWNPHISG-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.19
Rot. Bonds3

About methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate

methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate (PubChem CID 63376606) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate
PubChem CID63376606
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Namemethyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate
SMILESCCC(C)c1ccc2nc(C(=O)OC)cc(Cl)c2c1
InChIInChI=1S/C15H16ClNO2/c1-4-9(2)10-5-6-13-11(7-10)12(16)8-14(17-13)15(18)19-3/h5-9H,4H2,1-3H3
InChIKeyKAFXVCVWNPHISG-UHFFFAOYSA-N
XLogP4.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate?
The IUPAC name of methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate (CID 63376606) is methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate?
The canonical SMILES for methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate is CCC(C)c1ccc2nc(C(=O)OC)cc(Cl)c2c1.
What is the InChIKey of methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate?
The InChIKey is KAFXVCVWNPHISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-4-9(2)10-5-6-13-11(7-10)12(16)8-14(17-13)15(18)19-3/h5-9H,4H2,1-3H3.
What are the key properties of methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate?
methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butan-2-yl-4-chloroquinoline-2-carboxylate is sourced from PubChem (CID 63376606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).