9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile

C10H9NO — CID 130037436

IUPAC9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile
SMILESN#CC1C2CC3C(C=CC13)C2=O
InChIInChI=1S/C10H9NO/c11-4-9-5-1-2-6-7(5)3-8(9)10(6)12/h1-2,5-9H,3H2
InChIKeyPYVPZXQPBBDGHP-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.15
Rot. Bonds

About 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile

9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile (PubChem CID 130037436) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile.

Molecular Properties

Compound Name9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile
PubChem CID130037436
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile
SMILESN#CC1C2CC3C(C=CC13)C2=O
InChIInChI=1S/C10H9NO/c11-4-9-5-1-2-6-7(5)3-8(9)10(6)12/h1-2,5-9H,3H2
InChIKeyPYVPZXQPBBDGHP-UHFFFAOYSA-N
XLogP1.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile
CID 134916758
(1R,2S,6R,7R,8R)-11-oxotricyclo[5.3.1.02,6]undec-9-ene-8-carbonitrile
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CID 124785091
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CID 12524166
(1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile
CID 131507927
(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one
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Frequently Asked Questions

What is the IUPAC name of 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile?
The IUPAC name of 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile (CID 130037436) is 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile.
What is the SMILES notation for 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile?
The canonical SMILES for 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile is N#CC1C2CC3C(C=CC13)C2=O.
What is the InChIKey of 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile?
The InChIKey is PYVPZXQPBBDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c11-4-9-5-1-2-6-7(5)3-8(9)10(6)12/h1-2,5-9H,3H2.
What are the key properties of 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile?
9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxotricyclo[4.2.1.03,7]non-4-ene-2-carbonitrile is sourced from PubChem (CID 130037436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).