4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile

C9H9NO — CID 23257781

IUPAC4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile
SMILESN#CC1=CCC2C(=O)CCC12
InChIInChI=1S/C9H9NO/c10-5-6-1-2-8-7(6)3-4-9(8)11/h1,7-8H,2-4H2
InChIKeyAQSZTEOIVWUMTG-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.44
Rot. Bonds

About 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile

4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile (PubChem CID 23257781) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile.

Molecular Properties

Compound Name4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile
PubChem CID23257781
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile
SMILESN#CC1=CCC2C(=O)CCC12
InChIInChI=1S/C9H9NO/c10-5-6-1-2-8-7(6)3-4-9(8)11/h1,7-8H,2-4H2
InChIKeyAQSZTEOIVWUMTG-UHFFFAOYSA-N
XLogP1.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile?
The IUPAC name of 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile (CID 23257781) is 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile.
What is the SMILES notation for 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile?
The canonical SMILES for 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile is N#CC1=CCC2C(=O)CCC12.
What is the InChIKey of 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile?
The InChIKey is AQSZTEOIVWUMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c10-5-6-1-2-8-7(6)3-4-9(8)11/h1,7-8H,2-4H2.
What are the key properties of 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile?
4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3a,5,6,6a-tetrahydro-3H-pentalene-1-carbonitrile is sourced from PubChem (CID 23257781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).