4aH-isochromene-6-carbonitrile

C10H7NO — CID 66643918

IUPAC4aH-isochromene-6-carbonitrile
SMILESN#CC1=CC2C=COC=C2C=C1
InChIInChI=1S/C10H7NO/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7,9H
InChIKeyNINJBNJXLWWOAS-UHFFFAOYSA-N
MW157.17 g/mol
LogP2.05
Rot. Bonds

About 4aH-isochromene-6-carbonitrile

4aH-isochromene-6-carbonitrile (PubChem CID 66643918) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 4aH-isochromene-6-carbonitrile.

Molecular Properties

Compound Name4aH-isochromene-6-carbonitrile
PubChem CID66643918
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name4aH-isochromene-6-carbonitrile
SMILESN#CC1=CC2C=COC=C2C=C1
InChIInChI=1S/C10H7NO/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7,9H
InChIKeyNINJBNJXLWWOAS-UHFFFAOYSA-N
XLogP2.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4aH-isochromene-6-carbonitrile?
The IUPAC name of 4aH-isochromene-6-carbonitrile (CID 66643918) is 4aH-isochromene-6-carbonitrile.
What is the SMILES notation for 4aH-isochromene-6-carbonitrile?
The canonical SMILES for 4aH-isochromene-6-carbonitrile is N#CC1=CC2C=COC=C2C=C1.
What is the InChIKey of 4aH-isochromene-6-carbonitrile?
The InChIKey is NINJBNJXLWWOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7,9H.
What are the key properties of 4aH-isochromene-6-carbonitrile?
4aH-isochromene-6-carbonitrile has a molecular weight of 157.17 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-isochromene-6-carbonitrile is sourced from PubChem (CID 66643918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).