2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C17H19ClN2O — CID 58119741

IUPAC2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2c(nc(Cl)c(C#N)c2C2CCCC2)C1
InChIInChI=1S/C17H19ClN2O/c1-17(2)7-12-15(13(21)8-17)14(10-5-3-4-6-10)11(9-19)16(18)20-12/h10H,3-8H2,1-2H3
InChIKeyNSKJXNHCWVQAKD-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.42
Rot. Bonds1

About 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 58119741) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID58119741
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2c(nc(Cl)c(C#N)c2C2CCCC2)C1
InChIInChI=1S/C17H19ClN2O/c1-17(2)7-12-15(13(21)8-17)14(10-5-3-4-6-10)11(9-19)16(18)20-12/h10H,3-8H2,1-2H3
InChIKeyNSKJXNHCWVQAKD-UHFFFAOYSA-N
XLogP4.42
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 58119741) is 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CC1(C)CC(=O)c2c(nc(Cl)c(C#N)c2C2CCCC2)C1.
What is the InChIKey of 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is NSKJXNHCWVQAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-17(2)7-12-15(13(21)8-17)14(10-5-3-4-6-10)11(9-19)16(18)20-12/h10H,3-8H2,1-2H3.
What are the key properties of 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 302.81 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclopentyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 58119741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).