2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide

C15H13N3O2 — CID 954069

IUPAC2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cccn1-c1ccc(O)cc1
InChIInChI=1S/C15H13N3O2/c1-17-15(20)11(10-16)9-13-3-2-8-18(13)12-4-6-14(19)7-5-12/h2-9,19H,1H3,(H,17,20)
InChIKeyHBPRHZMHMQCEIY-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.84
Rot. Bonds3

About 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide

2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide (PubChem CID 954069) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide
PubChem CID954069
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cccn1-c1ccc(O)cc1
InChIInChI=1S/C15H13N3O2/c1-17-15(20)11(10-16)9-13-3-2-8-18(13)12-4-6-14(19)7-5-12/h2-9,19H,1H3,(H,17,20)
InChIKeyHBPRHZMHMQCEIY-UHFFFAOYSA-N
XLogP1.84
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(Z)-2-cyano-3-[1-(4-iodophenyl)pyrrol-2-yl]-N-methylprop-2-enamide
CID 7240384
2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide
CID 3284479
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 3596079
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1347897
(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915033
(E)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374478
N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 3866477

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide (CID 954069) is 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1cccn1-c1ccc(O)cc1.
What is the InChIKey of 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide?
The InChIKey is HBPRHZMHMQCEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-17-15(20)11(10-16)9-13-3-2-8-18(13)12-4-6-14(19)7-5-12/h2-9,19H,1H3,(H,17,20).
What are the key properties of 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide?
2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide has a molecular weight of 267.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).