1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile

C12H12N2O — CID 116828653

IUPAC1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile
SMILESCc1ccc(-c2cc(C#N)c(C)n2C)o1
InChIInChI=1S/C12H12N2O/c1-8-4-5-12(15-8)11-6-10(7-13)9(2)14(11)3/h4-6H,1-3H3
InChIKeyKFCIOOANRJMFKU-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.77
Rot. Bonds1

About 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile

1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile (PubChem CID 116828653) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile
PubChem CID116828653
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile
SMILESCc1ccc(-c2cc(C#N)c(C)n2C)o1
InChIInChI=1S/C12H12N2O/c1-8-4-5-12(15-8)11-6-10(7-13)9(2)14(11)3/h4-6H,1-3H3
InChIKeyKFCIOOANRJMFKU-UHFFFAOYSA-N
XLogP2.77
TPSA41.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828603
5-(2,5-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828593
5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828580
5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828589
3-(5-methylfuran-2-yl)benzonitrile
CID 4058362
1-methyl-5-(5-methylfuran-2-yl)pyrazole
CID 116869204
4-amino-2-(5-methylfuran-2-yl)pyrimidine-5-carbonitrile
CID 116865160
4-[5-(5-methylfuran-2-yl)furan-2-yl]benzonitrile
CID 71056646
1-(2-hydroxyethyl)-6-(5-methylfuran-2-yl)pyrimidine-2,4-dione
CID 121206670
N,1-dimethyl-5-(5-methylfuran-2-yl)pyrazol-3-amine
CID 116827492
3-amino-6-chloro-5-(5-methylfuran-2-yl)pyrazine-2-carbonitrile
CID 155227739
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 82015149

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile?
The IUPAC name of 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile (CID 116828653) is 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile?
The canonical SMILES for 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile is Cc1ccc(-c2cc(C#N)c(C)n2C)o1.
What is the InChIKey of 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile?
The InChIKey is KFCIOOANRJMFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-8-4-5-12(15-8)11-6-10(7-13)9(2)14(11)3/h4-6H,1-3H3.
What are the key properties of 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile?
1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile is sourced from PubChem (CID 116828653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).