2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile

C15H17NO — CID 116923667

IUPAC2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C15H17NO/c1-2-11(10-16)15(17)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11H,2-6H2,1H3
InChIKeyNBWDWDUPIGGUSB-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.30
Rot. Bonds3

About 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile

2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile (PubChem CID 116923667) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
PubChem CID116923667
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C15H17NO/c1-2-11(10-16)15(17)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11H,2-6H2,1H3
InChIKeyNBWDWDUPIGGUSB-UHFFFAOYSA-N
XLogP3.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.30
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-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
2-cyano-N-(2,3-dihydro-1H-inden-5-ylmethyl)-N-methylbutanamide
CID 115188347
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)-3-methylpentan-1-one
CID 114873977
2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid
CID 82100355
N-[(2S)-butan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95358601
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733
2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922913
2-amino-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one;hydrochloride
CID 171323399

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile?
The IUPAC name of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile (CID 116923667) is 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile.
What is the SMILES notation for 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile?
The canonical SMILES for 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile is CCC(C#N)C(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile?
The InChIKey is NBWDWDUPIGGUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-11(10-16)15(17)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11H,2-6H2,1H3.
What are the key properties of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile?
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile has a molecular weight of 227.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile is sourced from PubChem (CID 116923667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).