2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide

C18H11N3O3 — CID 4260804

IUPAC2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide
SMILESN#CC(=Cc1ccccc1)C(=O)Nc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C18H11N3O3/c19-10-12(9-11-5-2-1-3-6-11)16(22)20-14-8-4-7-13-15(14)18(24)21-17(13)23/h1-9H,(H,20,22)(H,21,23,24)
InChIKeyCALAYSSBWAFMLK-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.12
Rot. Bonds3

About 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide

2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide (PubChem CID 4260804) has the molecular formula C18H11N3O3 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide
PubChem CID4260804
Molecular FormulaC18H11N3O3
Molecular Weight317.30 g/mol
Exact Mass317.08
IUPAC Name2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide
SMILESN#CC(=Cc1ccccc1)C(=O)Nc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C18H11N3O3/c19-10-12(9-11-5-2-1-3-6-11)16(22)20-14-8-4-7-13-15(14)18(24)21-17(13)23/h1-9H,(H,20,22)(H,21,23,24)
InChIKeyCALAYSSBWAFMLK-UHFFFAOYSA-N
XLogP2.12
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.12
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 958220
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753937
(E)-2-cyano-3-(4-hydroxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 7559871
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 25111782
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide?
The IUPAC name of 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide (CID 4260804) is 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide is N#CC(=Cc1ccccc1)C(=O)Nc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide?
The InChIKey is CALAYSSBWAFMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3/c19-10-12(9-11-5-2-1-3-6-11)16(22)20-14-8-4-7-13-15(14)18(24)21-17(13)23/h1-9H,(H,20,22)(H,21,23,24).
What are the key properties of 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide?
2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide has a molecular weight of 317.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4260804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).