prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate

C16H12N4O2 — CID 168610430

IUPACprop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate
SMILESC=CCOC(=O)c1cc(C)cc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C16H12N4O2/c1-3-4-22-16(21)12-5-11(2)6-14(7-12)20-15(10-19)13(8-17)9-18/h3,5-7,20H,1,4H2,2H3
InChIKeyWQVIAESCKZBVGM-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.57
Rot. Bonds5

About prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate

prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168610430) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168610430
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Nameprop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate
SMILESC=CCOC(=O)c1cc(C)cc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C16H12N4O2/c1-3-4-22-16(21)12-5-11(2)6-14(7-12)20-15(10-19)13(8-17)9-18/h3,5-7,20H,1,4H2,2H3
InChIKeyWQVIAESCKZBVGM-UHFFFAOYSA-N
XLogP2.57
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
prop-2-enyl 3-methyl-5-nitrobenzoate
CID 22168557
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311
prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 168521522
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate (CID 168610430) is prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate is C=CCOC(=O)c1cc(C)cc(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is WQVIAESCKZBVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c1-3-4-22-16(21)12-5-11(2)6-14(7-12)20-15(10-19)13(8-17)9-18/h3,5-7,20H,1,4H2,2H3.
What are the key properties of prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate?
prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 292.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168610430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).