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

C18H16N2O3 — CID 134138731

IUPAC1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)ccc1-c1cc2c(C)cc(=O)oc2cc1OC
InChIInChI=1S/C18H16N2O3/c1-4-20-12(10-19)5-6-15(20)14-8-13-11(2)7-18(21)23-17(13)9-16(14)22-3/h5-9H,4H2,1-3H3
InChIKeyWNRLTSAURRVJME-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.47
Rot. Bonds3

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

1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134138731) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134138731
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)ccc1-c1cc2c(C)cc(=O)oc2cc1OC
InChIInChI=1S/C18H16N2O3/c1-4-20-12(10-19)5-6-15(20)14-8-13-11(2)7-18(21)23-17(13)9-16(14)22-3/h5-9H,4H2,1-3H3
InChIKeyWNRLTSAURRVJME-UHFFFAOYSA-N
XLogP3.47
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.47
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 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134138731) is 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile is CCn1c(C#N)ccc1-c1cc2c(C)cc(=O)oc2cc1OC.
What is the InChIKey of 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is WNRLTSAURRVJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-4-20-12(10-19)5-6-15(20)14-8-13-11(2)7-18(21)23-17(13)9-16(14)22-3/h5-9H,4H2,1-3H3.
What are the key properties of 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134138731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).