5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile

C17H14N2O3 — CID 132578540

IUPAC5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile
SMILESCOc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1C
InChIInChI=1S/C17H14N2O3/c1-10-6-17(20)22-16-8-15(21-3)13(7-12(10)16)14-5-4-11(9-18)19(14)2/h4-8H,1-3H3
InChIKeyHYASROKHWMJSNK-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.99
Rot. Bonds2

About 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile

5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile (PubChem CID 132578540) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile
PubChem CID132578540
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile
SMILESCOc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1C
InChIInChI=1S/C17H14N2O3/c1-10-6-17(20)22-16-8-15(21-3)13(7-12(10)16)14-5-4-11(9-18)19(14)2/h4-8H,1-3H3
InChIKeyHYASROKHWMJSNK-UHFFFAOYSA-N
XLogP2.99
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile (CID 132578540) is 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile is COc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1C.
What is the InChIKey of 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is HYASROKHWMJSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-6-17(20)22-16-8-15(21-3)13(7-12(10)16)14-5-4-11(9-18)19(14)2/h4-8H,1-3H3.
What are the key properties of 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile?
5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 132578540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).