(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

C16H15N3O — CID 24818454

IUPAC(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1
InChIInChI=1S/C16H15N3O/c1-11-5-6-12(2)15(8-11)19-16(20)13(10-17)9-14-4-3-7-18-14/h3-9,18H,1-2H3,(H,19,20)/b13-9+
InChIKeyAEAPQRRMLUDXRU-UKTHLTGXSA-N
MW265.32 g/mol
LogP3.18
Rot. Bonds3

About (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (PubChem CID 24818454) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
PubChem CID24818454
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1
InChIInChI=1S/C16H15N3O/c1-11-5-6-12(2)15(8-11)19-16(20)13(10-17)9-14-4-3-7-18-14/h3-9,18H,1-2H3,(H,19,20)/b13-9+
InChIKeyAEAPQRRMLUDXRU-UKTHLTGXSA-N
XLogP3.18
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (CID 24818454) is (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1.
What is the InChIKey of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The InChIKey is AEAPQRRMLUDXRU-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H15N3O/c1-11-5-6-12(2)15(8-11)19-16(20)13(10-17)9-14-4-3-7-18-14/h3-9,18H,1-2H3,(H,19,20)/b13-9+.
What are the key properties of (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide has a molecular weight of 265.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,5-dimethylphenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 24818454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).