2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile

C15H13NO — CID 53372806

IUPAC2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
SMILESCC(C#N)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H13NO/c1-11(10-16)8-15(17)14-7-6-12-4-2-3-5-13(12)9-14/h2-7,9,11H,8H2,1H3
InChIKeyQEXKODLHPXHPDU-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.57
Rot. Bonds3

About 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile

2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile (PubChem CID 53372806) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile.

Molecular Properties

Compound Name2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
PubChem CID53372806
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Name2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
SMILESCC(C#N)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H13NO/c1-11(10-16)8-15(17)14-7-6-12-4-2-3-5-13(12)9-14/h2-7,9,11H,8H2,1H3
InChIKeyQEXKODLHPXHPDU-UHFFFAOYSA-N
XLogP3.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487
2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile
CID 64955884
3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
3-(aminomethyl)-5-methyl-1-naphthalen-2-ylhexan-1-one
CID 116576897
1-naphthalen-2-yl-2-propan-2-yloxyethanone
CID 79567011
(E,3S)-3-methyl-1-naphthalen-2-yl-5-phenylpent-4-en-1-one
CID 138969285
3-amino-5,5-dimethyl-1-naphthalen-2-ylhexan-1-one
CID 116614651
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
CID 104504563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile?
The IUPAC name of 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile (CID 53372806) is 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile.
What is the SMILES notation for 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile?
The canonical SMILES for 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile is CC(C#N)CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile?
The InChIKey is QEXKODLHPXHPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-11(10-16)8-15(17)14-7-6-12-4-2-3-5-13(12)9-14/h2-7,9,11H,8H2,1H3.
What are the key properties of 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile?
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile has a molecular weight of 223.28 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile is sourced from PubChem (CID 53372806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).