2-oxochromene-6-carbonitrile

C10H5NO2 — CID 6430516

IUPAC2-oxochromene-6-carbonitrile
SMILESN#Cc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C10H5NO2/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-5H
InChIKeyMCSNBULGQKALQK-UHFFFAOYSA-N
MW171.15 g/mol
LogP1.66
Rot. Bonds

About 2-oxochromene-6-carbonitrile

2-oxochromene-6-carbonitrile (PubChem CID 6430516) has the molecular formula C10H5NO2 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-oxochromene-6-carbonitrile.

Molecular Properties

Compound Name2-oxochromene-6-carbonitrile
PubChem CID6430516
Molecular FormulaC10H5NO2
Molecular Weight171.15 g/mol
Exact Mass171.03
IUPAC Name2-oxochromene-6-carbonitrile
SMILESN#Cc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C10H5NO2/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-5H
InChIKeyMCSNBULGQKALQK-UHFFFAOYSA-N
XLogP1.66
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxochromene-6-carbonitrile?
The IUPAC name of 2-oxochromene-6-carbonitrile (CID 6430516) is 2-oxochromene-6-carbonitrile.
What is the SMILES notation for 2-oxochromene-6-carbonitrile?
The canonical SMILES for 2-oxochromene-6-carbonitrile is N#Cc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-oxochromene-6-carbonitrile?
The InChIKey is MCSNBULGQKALQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO2/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-5H.
What are the key properties of 2-oxochromene-6-carbonitrile?
2-oxochromene-6-carbonitrile has a molecular weight of 171.15 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxochromene-6-carbonitrile is sourced from PubChem (CID 6430516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).