8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile

C12H9NO — CID 10261777

IUPAC8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile
SMILESN#CC1=Cc2ccccc2CC(=O)C1
InChIInChI=1S/C12H9NO/c13-8-9-5-10-3-1-2-4-11(10)7-12(14)6-9/h1-5H,6-7H2
InChIKeyGXAQVMAGLWZNAZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.11
Rot. Bonds

About 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile

8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile (PubChem CID 10261777) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile.

Molecular Properties

Compound Name8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile
PubChem CID10261777
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile
SMILESN#CC1=Cc2ccccc2CC(=O)C1
InChIInChI=1S/C12H9NO/c13-8-9-5-10-3-1-2-4-11(10)7-12(14)6-9/h1-5H,6-7H2
InChIKeyGXAQVMAGLWZNAZ-UHFFFAOYSA-N
XLogP2.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile?
The IUPAC name of 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile (CID 10261777) is 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile.
What is the SMILES notation for 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile?
The canonical SMILES for 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile is N#CC1=Cc2ccccc2CC(=O)C1.
What is the InChIKey of 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile?
The InChIKey is GXAQVMAGLWZNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c13-8-9-5-10-3-1-2-4-11(10)7-12(14)6-9/h1-5H,6-7H2.
What are the key properties of 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile?
8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile has a molecular weight of 183.21 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile is sourced from PubChem (CID 10261777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).