7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile

C17H16N2O2 — CID 14957747

IUPAC7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile
SMILESCC1(C)C=C(N2CCCC2=O)c2ccc(C#N)cc2C1=O
InChIInChI=1S/C17H16N2O2/c1-17(2)9-14(19-7-3-4-15(19)20)12-6-5-11(10-18)8-13(12)16(17)21/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZXMPXCUNULTQTD-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.74
Rot. Bonds1

About 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile

7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile (PubChem CID 14957747) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile
PubChem CID14957747
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile
SMILESCC1(C)C=C(N2CCCC2=O)c2ccc(C#N)cc2C1=O
InChIInChI=1S/C17H16N2O2/c1-17(2)9-14(19-7-3-4-15(19)20)12-6-5-11(10-18)8-13(12)16(17)21/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZXMPXCUNULTQTD-UHFFFAOYSA-N
XLogP2.74
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile?
The IUPAC name of 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile (CID 14957747) is 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile?
The canonical SMILES for 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile is CC1(C)C=C(N2CCCC2=O)c2ccc(C#N)cc2C1=O.
What is the InChIKey of 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile?
The InChIKey is ZXMPXCUNULTQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-17(2)9-14(19-7-3-4-15(19)20)12-6-5-11(10-18)8-13(12)16(17)21/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile?
7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-8-oxo-5-(2-oxopyrrolidin-1-yl)naphthalene-2-carbonitrile is sourced from PubChem (CID 14957747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).