8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile

C18H15ClN2O — CID 19887441

IUPAC8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile
SMILESCC1(C)C=C(n2c(Cl)cccc2=O)c2cc(C#N)ccc2C1
InChIInChI=1S/C18H15ClN2O/c1-18(2)9-13-7-6-12(11-20)8-14(13)15(10-18)21-16(19)4-3-5-17(21)22/h3-8,10H,9H2,1-2H3
InChIKeyUCZFLQNKTCZASO-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.84
Rot. Bonds1

About 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile

8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile (PubChem CID 19887441) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile
PubChem CID19887441
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile
SMILESCC1(C)C=C(n2c(Cl)cccc2=O)c2cc(C#N)ccc2C1
InChIInChI=1S/C18H15ClN2O/c1-18(2)9-13-7-6-12(11-20)8-14(13)15(10-18)21-16(19)4-3-5-17(21)22/h3-8,10H,9H2,1-2H3
InChIKeyUCZFLQNKTCZASO-UHFFFAOYSA-N
XLogP3.84
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.84
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 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile?
The IUPAC name of 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile (CID 19887441) is 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile.
What is the SMILES notation for 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile?
The canonical SMILES for 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile is CC1(C)C=C(n2c(Cl)cccc2=O)c2cc(C#N)ccc2C1.
What is the InChIKey of 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile?
The InChIKey is UCZFLQNKTCZASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-18(2)9-13-7-6-12(11-20)8-14(13)15(10-18)21-16(19)4-3-5-17(21)22/h3-8,10H,9H2,1-2H3.
What are the key properties of 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile?
8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile has a molecular weight of 310.78 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile is sourced from PubChem (CID 19887441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).