4-(2-methylphenyl)-2-oxochromene-7-carbonitrile

C17H11NO2 — CID 167498704

IUPAC4-(2-methylphenyl)-2-oxochromene-7-carbonitrile
SMILESCc1ccccc1-c1cc(=O)oc2cc(C#N)ccc12
InChIInChI=1S/C17H11NO2/c1-11-4-2-3-5-13(11)15-9-17(19)20-16-8-12(10-18)6-7-14(15)16/h2-9H,1H3
InChIKeyLMAQDQFHGCIFPC-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.64
Rot. Bonds1

About 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile

4-(2-methylphenyl)-2-oxochromene-7-carbonitrile (PubChem CID 167498704) has the molecular formula C17H11NO2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile.

Molecular Properties

Compound Name4-(2-methylphenyl)-2-oxochromene-7-carbonitrile
PubChem CID167498704
Molecular FormulaC17H11NO2
Molecular Weight261.28 g/mol
Exact Mass261.08
IUPAC Name4-(2-methylphenyl)-2-oxochromene-7-carbonitrile
SMILESCc1ccccc1-c1cc(=O)oc2cc(C#N)ccc12
InChIInChI=1S/C17H11NO2/c1-11-4-2-3-5-13(11)15-9-17(19)20-16-8-12(10-18)6-7-14(15)16/h2-9H,1H3
InChIKeyLMAQDQFHGCIFPC-UHFFFAOYSA-N
XLogP3.64
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.64
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 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile?
The IUPAC name of 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile (CID 167498704) is 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile.
What is the SMILES notation for 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile?
The canonical SMILES for 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile is Cc1ccccc1-c1cc(=O)oc2cc(C#N)ccc12.
What is the InChIKey of 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile?
The InChIKey is LMAQDQFHGCIFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2/c1-11-4-2-3-5-13(11)15-9-17(19)20-16-8-12(10-18)6-7-14(15)16/h2-9H,1H3.
What are the key properties of 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile?
4-(2-methylphenyl)-2-oxochromene-7-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-2-oxochromene-7-carbonitrile is sourced from PubChem (CID 167498704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).