(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide

C16H15N3O — CID 124624476

IUPAC(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cccn2C)c1
InChIInChI=1S/C16H15N3O/c1-12-5-3-6-14(9-12)18-16(20)13(11-17)10-15-7-4-8-19(15)2/h3-10H,1-2H3,(H,18,20)/b13-10-
InChIKeyFDECBEAMTZSNGM-RAXLEYEMSA-N
MW265.32 g/mol
LogP2.88
Rot. Bonds3

About (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide

(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide (PubChem CID 124624476) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
PubChem CID124624476
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cccn2C)c1
InChIInChI=1S/C16H15N3O/c1-12-5-3-6-14(9-12)18-16(20)13(11-17)10-15-7-4-8-19(15)2/h3-10H,1-2H3,(H,18,20)/b13-10-
InChIKeyFDECBEAMTZSNGM-RAXLEYEMSA-N
XLogP2.88
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 4557075
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124642825
3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 93030749
4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid
CID 47005709
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 50856455
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 8862623
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 126102282

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide (CID 124624476) is (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\c2cccn2C)c1.
What is the InChIKey of (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The InChIKey is FDECBEAMTZSNGM-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H15N3O/c1-12-5-3-6-14(9-12)18-16(20)13(11-17)10-15-7-4-8-19(15)2/h3-10H,1-2H3,(H,18,20)/b13-10-.
What are the key properties of (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide has a molecular weight of 265.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 124624476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).