(2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile

C15H14N2O3 — CID 5358242

IUPAC(2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile
SMILESCOc1ccc(OC)c(N2C(=O)C=C(C)/C2=C\C#N)c1
InChIInChI=1S/C15H14N2O3/c1-10-8-15(18)17(12(10)6-7-16)13-9-11(19-2)4-5-14(13)20-3/h4-6,8-9H,1-3H3/b12-6+
InChIKeyFJSRPNDIHBDZNV-WUXMJOGZSA-N
MW270.29 g/mol
LogP2.40
Rot. Bonds3

About (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile

(2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile (PubChem CID 5358242) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile
PubChem CID5358242
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile
SMILESCOc1ccc(OC)c(N2C(=O)C=C(C)/C2=C\C#N)c1
InChIInChI=1S/C15H14N2O3/c1-10-8-15(18)17(12(10)6-7-16)13-9-11(19-2)4-5-14(13)20-3/h4-6,8-9H,1-3H3/b12-6+
InChIKeyFJSRPNDIHBDZNV-WUXMJOGZSA-N
XLogP2.40
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-methylpyrrole-2,5-dione
CID 43090977
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
1-[5-methoxy-2-[4-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]-3-methylpyrrole-2,5-dione
CID 54133194
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
(1R,2R,6R,7R)-4-(2,5-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98762580
(1R,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11893667
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
5-methoxy-2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid
CID 115411271
2-[1-(2,5-dimethoxyphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
CID 82420730
1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212
1-(2,5-dimethoxyphenyl)-6-methyl-4-oxopyridine-3-carbaldehyde
CID 82420706

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile (CID 5358242) is (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile is COc1ccc(OC)c(N2C(=O)C=C(C)/C2=C\C#N)c1.
What is the InChIKey of (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile?
The InChIKey is FJSRPNDIHBDZNV-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-8-15(18)17(12(10)6-7-16)13-9-11(19-2)4-5-14(13)20-3/h4-6,8-9H,1-3H3/b12-6+.
What are the key properties of (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile?
(2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile has a molecular weight of 270.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(2,5-dimethoxyphenyl)-3-methyl-5-oxopyrrol-2-ylidene]acetonitrile is sourced from PubChem (CID 5358242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).