9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile

C12H11NO — CID 101048783

IUPAC9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile
SMILESN#CC1CCC(=O)c2ccccc2C1
InChIInChI=1S/C12H11NO/c13-8-9-5-6-12(14)11-4-2-1-3-10(11)7-9/h1-4,9H,5-7H2
InChIKeyXYLSKLQOVIYCTJ-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.35
Rot. Bonds

About 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile

9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile (PubChem CID 101048783) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile.

Molecular Properties

Compound Name9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile
PubChem CID101048783
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile
SMILESN#CC1CCC(=O)c2ccccc2C1
InChIInChI=1S/C12H11NO/c13-8-9-5-6-12(14)11-4-2-1-3-10(11)7-9/h1-4,9H,5-7H2
InChIKeyXYLSKLQOVIYCTJ-UHFFFAOYSA-N
XLogP2.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,2,9,9a-tetrahydrofluoren-3-one
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tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
(4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
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(2R)-2-hydroxy-2,3-dihydroinden-1-one
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(2S)-2-methyl-2,3-dihydroinden-1-one
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CID 7055598

Frequently Asked Questions

What is the IUPAC name of 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile?
The IUPAC name of 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile (CID 101048783) is 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile.
What is the SMILES notation for 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile?
The canonical SMILES for 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile is N#CC1CCC(=O)c2ccccc2C1.
What is the InChIKey of 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile?
The InChIKey is XYLSKLQOVIYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c13-8-9-5-6-12(14)11-4-2-1-3-10(11)7-9/h1-4,9H,5-7H2.
What are the key properties of 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile?
9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carbonitrile is sourced from PubChem (CID 101048783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).