3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile

C11H9NO — CID 11579196

IUPAC3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1Cc2ccccc2CC1=O
InChIInChI=1S/C11H9NO/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h1-4,10H,5-6H2
InChIKeyXLLYXDLOWMCXOW-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.49
Rot. Bonds

About 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile

3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 11579196) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID11579196
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1Cc2ccccc2CC1=O
InChIInChI=1S/C11H9NO/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h1-4,10H,5-6H2
InChIKeyXLLYXDLOWMCXOW-UHFFFAOYSA-N
XLogP1.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.49
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

8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
CID 121009834
9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile
CID 101048783
8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile
CID 10261777
7-amino-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 24975348
(7S)-7-amino-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 71453803
CID 58620221
CID 58620221
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
CID 5260406
2,3-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 59116752
bicyclo[4.1.0]hepta-1,3,5-triene;methane
CID 157397080
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
2-oxo-1,3,4,5-tetrahydro-1-benzazepine-5-carbonitrile
CID 165145733

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile (CID 11579196) is 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1Cc2ccccc2CC1=O.
What is the InChIKey of 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is XLLYXDLOWMCXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h1-4,10H,5-6H2.
What are the key properties of 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 11579196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).