1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

C15H10N2O2 — CID 56589542

IUPAC1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C15H10N2O2/c1-17-12(9-16)4-5-13(17)10-2-6-14-11(8-10)3-7-15(18)19-14/h2-8H,1H3
InChIKeyHUSRKXRZWRJFRQ-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.67
Rot. Bonds1

About 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 56589542) has the molecular formula C15H10N2O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID56589542
Molecular FormulaC15H10N2O2
Molecular Weight250.26 g/mol
Exact Mass250.07
IUPAC Name1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C15H10N2O2/c1-17-12(9-16)4-5-13(17)10-2-6-14-11(8-10)3-7-15(18)19-14/h2-8H,1H3
InChIKeyHUSRKXRZWRJFRQ-UHFFFAOYSA-N
XLogP2.67
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 56589542) is 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is HUSRKXRZWRJFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2/c1-17-12(9-16)4-5-13(17)10-2-6-14-11(8-10)3-7-15(18)19-14/h2-8H,1H3.
What are the key properties of 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 56589542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).