1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile

C19H18N2O3 — CID 23766520

IUPAC1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H18N2O3/c1-19(2)9-16-15(17(22)10-19)8-12(11-20)18(23)21(16)13-4-6-14(24-3)7-5-13/h4-8H,9-10H2,1-3H3
InChIKeyZDVLWMUOLHXKCW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.87
Rot. Bonds2

About 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile

1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 23766520) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID23766520
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H18N2O3/c1-19(2)9-16-15(17(22)10-19)8-12(11-20)18(23)21(16)13-4-6-14(24-3)7-5-13/h4-8H,9-10H2,1-3H3
InChIKeyZDVLWMUOLHXKCW-UHFFFAOYSA-N
XLogP2.87
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile (CID 23766520) is 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile is COc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is ZDVLWMUOLHXKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-19(2)9-16-15(17(22)10-19)8-12(11-20)18(23)21(16)13-4-6-14(24-3)7-5-13/h4-8H,9-10H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile?
1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 322.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 23766520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).