(2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate

C16H17NO3 — CID 12902700

IUPAC(2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate
SMILESO=C1CCC2=C(CCC(OC(=O)c3ccccc3)C2)N1
InChIInChI=1S/C16H17NO3/c18-15-9-6-12-10-13(7-8-14(12)17-15)20-16(19)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,17,18)
InChIKeyGRQLNUPVDJMLQN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.56
Rot. Bonds2

About (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate

(2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate (PubChem CID 12902700) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate.

Molecular Properties

Compound Name(2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate
PubChem CID12902700
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate
SMILESO=C1CCC2=C(CCC(OC(=O)c3ccccc3)C2)N1
InChIInChI=1S/C16H17NO3/c18-15-9-6-12-10-13(7-8-14(12)17-15)20-16(19)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,17,18)
InChIKeyGRQLNUPVDJMLQN-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate?
The IUPAC name of (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate (CID 12902700) is (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate.
What is the SMILES notation for (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate?
The canonical SMILES for (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate is O=C1CCC2=C(CCC(OC(=O)c3ccccc3)C2)N1.
What is the InChIKey of (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate?
The InChIKey is GRQLNUPVDJMLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15-9-6-12-10-13(7-8-14(12)17-15)20-16(19)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,17,18).
What are the key properties of (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate?
(2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4,5,6,7,8-hexahydro-1H-quinolin-6-yl) benzoate is sourced from PubChem (CID 12902700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).