4-oxo-6-propan-2-ylchromene-3-carbonitrile

C13H11NO2 — CID 736017

IUPAC4-oxo-6-propan-2-ylchromene-3-carbonitrile
SMILESCC(C)c1ccc2occ(C#N)c(=O)c2c1
InChIInChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3
InChIKeyIMVAJLIIWCJMJP-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.79
Rot. Bonds1

About 4-oxo-6-propan-2-ylchromene-3-carbonitrile

4-oxo-6-propan-2-ylchromene-3-carbonitrile (PubChem CID 736017) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-oxo-6-propan-2-ylchromene-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-6-propan-2-ylchromene-3-carbonitrile
PubChem CID736017
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-oxo-6-propan-2-ylchromene-3-carbonitrile
SMILESCC(C)c1ccc2occ(C#N)c(=O)c2c1
InChIInChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3
InChIKeyIMVAJLIIWCJMJP-UHFFFAOYSA-N
XLogP2.79
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-propan-2-ylchromene-3-carbonitrile?
The IUPAC name of 4-oxo-6-propan-2-ylchromene-3-carbonitrile (CID 736017) is 4-oxo-6-propan-2-ylchromene-3-carbonitrile.
What is the SMILES notation for 4-oxo-6-propan-2-ylchromene-3-carbonitrile?
The canonical SMILES for 4-oxo-6-propan-2-ylchromene-3-carbonitrile is CC(C)c1ccc2occ(C#N)c(=O)c2c1.
What is the InChIKey of 4-oxo-6-propan-2-ylchromene-3-carbonitrile?
The InChIKey is IMVAJLIIWCJMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3.
What are the key properties of 4-oxo-6-propan-2-ylchromene-3-carbonitrile?
4-oxo-6-propan-2-ylchromene-3-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-propan-2-ylchromene-3-carbonitrile is sourced from PubChem (CID 736017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).