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

C16H12N2O2 — CID 134154860

IUPAC1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H12N2O2/c1-2-18-13(10-17)5-6-14(18)11-3-7-15-12(9-11)4-8-16(19)20-15/h3-9H,2H2,1H3
InChIKeyLEKIZVLLNRJJOW-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.15
Rot. Bonds2

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

1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134154860) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134154860
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C16H12N2O2/c1-2-18-13(10-17)5-6-14(18)11-3-7-15-12(9-11)4-8-16(19)20-15/h3-9H,2H2,1H3
InChIKeyLEKIZVLLNRJJOW-UHFFFAOYSA-N
XLogP3.15
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-oxochromen-6-yl)-1H-pyrrole-2-carbonitrile
CID 53379593
1-Methyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 56589542
5-[7-(Diethylamino)-2-oxochromen-6-yl]-1-methylpyrrole-2-carbonitrile
CID 102313488
1-Hexyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 132578539
5-(7-Methoxy-4-methyl-2-oxochromen-6-yl)-1-methylpyrrole-2-carbonitrile
CID 132578540
1-(Cyanomethyl)-5-[7-(diethylamino)-2-oxochromen-6-yl]pyrrole-2-carbonitrile
CID 134136082
1-(Naphthalen-2-ylmethyl)-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134137415
1-Ethyl-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134138731
5-[7-(diethylamino)-2-oxochromen-6-yl]-1H-pyrrole-2-carbonitrile
CID 134139128
1-(Cyclohexylmethyl)-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134139595
1-[(4-Cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
CID 134141921
5-[7-(Diethylamino)-2-oxochromen-6-yl]-1-ethylpyrrole-2-carbonitrile
CID 134141982

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134154860) is 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is CCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is LEKIZVLLNRJJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-2-18-13(10-17)5-6-14(18)11-3-7-15-12(9-11)4-8-16(19)20-15/h3-9H,2H2,1H3.
What are the key properties of 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134154860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).