2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile

C14H15NO — CID 43670549

IUPAC2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H15NO/c1-2-10(9-15)14(16)13-7-6-11-4-3-5-12(11)8-13/h6-8,10H,2-5H2,1H3
InChIKeyQFOGQACOZDAEET-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.91
Rot. Bonds3

About 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile

2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile (PubChem CID 43670549) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
PubChem CID43670549
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H15NO/c1-2-10(9-15)14(16)13-7-6-11-4-3-5-12(11)8-13/h6-8,10H,2-5H2,1H3
InChIKeyQFOGQACOZDAEET-UHFFFAOYSA-N
XLogP2.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
2-cyano-N-(2,3-dihydro-1H-inden-5-ylmethyl)-N-methylbutanamide
CID 115188347
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpentan-1-one
CID 114873977
2-(3-methylbenzoyl)butanenitrile
CID 15416392
2-amino-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one;hydrochloride
CID 171323399
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
3-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 114873964
1-(2,3-dihydro-1H-inden-5-yl)-2-(propylamino)propan-1-one
CID 82101131
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(ethylamino)pentan-1-one
CID 125181304
2-(4-phenylbenzoyl)butanenitrile
CID 116923686
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile?
The IUPAC name of 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile (CID 43670549) is 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile is CCC(C#N)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile?
The InChIKey is QFOGQACOZDAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-10(9-15)14(16)13-7-6-11-4-3-5-12(11)8-13/h6-8,10H,2-5H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile?
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile has a molecular weight of 213.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile is sourced from PubChem (CID 43670549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).