7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile

C19H18N2O — CID 143184725

IUPAC7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile
SMILESCOC1=CCC=c2c(C#N)c(-c3cccc(C)c3)n(C)c2=C1
InChIInChI=1S/C19H18N2O/c1-13-6-4-7-14(10-13)19-17(12-20)16-9-5-8-15(22-3)11-18(16)21(19)2/h4,6-11H,5H2,1-3H3
InChIKeyHKLZRAIYXOCSPX-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.37
Rot. Bonds2

About 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile

7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile (PubChem CID 143184725) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile
PubChem CID143184725
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile
SMILESCOC1=CCC=c2c(C#N)c(-c3cccc(C)c3)n(C)c2=C1
InChIInChI=1S/C19H18N2O/c1-13-6-4-7-14(10-13)19-17(12-20)16-9-5-8-15(22-3)11-18(16)21(19)2/h4,6-11H,5H2,1-3H3
InChIKeyHKLZRAIYXOCSPX-UHFFFAOYSA-N
XLogP2.37
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine
CID 142550087
2-[2-[(Z)-2-(dimethylamino)-2-phenylethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87366593
Acetonitrile;4-[4-[benzyl(ethyl)amino]butan-2-yloxy]cyclohepta-1,3,5-trien-1-amine
CID 142114214
1-ethyl-7-methoxy-2-[2-(2-methylphenyl)ethynyl]-5H-cyclohepta[b]pyrrole-3-carbonitrile
CID 143184463
2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile;ethane
CID 143185492
3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile
CID 144502059
2-[2-[2-(Dimethylamino)-2-phenylethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154509246
(5E)-1-ethyl-5-[(E)-2-methoxybut-2-enylidene]-4-methylidene-2-phenylpyrrole-3-carbonitrile
CID 143184062
2-(4-aminosulfanylphenyl)-7-methoxy-1-methyl-5H-cyclohepta[b]pyrrole-3-carbonitrile
CID 143185493

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile?
The IUPAC name of 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile (CID 143184725) is 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile.
What is the SMILES notation for 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile?
The canonical SMILES for 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile is COC1=CCC=c2c(C#N)c(-c3cccc(C)c3)n(C)c2=C1.
What is the InChIKey of 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile?
The InChIKey is HKLZRAIYXOCSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-13-6-4-7-14(10-13)19-17(12-20)16-9-5-8-15(22-3)11-18(16)21(19)2/h4,6-11H,5H2,1-3H3.
What are the key properties of 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile?
7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-2-(3-methylphenyl)-5H-cyclohepta[b]pyrrole-3-carbonitrile is sourced from PubChem (CID 143184725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).