methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate

C14H12N2O2 — CID 139381667

IUPACmethyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate
SMILESC=C(C#N)/N=C/C(=C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H12N2O2/c1-10(9-16-11(2)8-15)12-4-6-13(7-5-12)14(17)18-3/h4-7,9H,1-2H2,3H3/b16-9+
InChIKeyDOASBFKWOHQHGM-CXUHLZMHSA-N
MW240.26 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate

methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate (PubChem CID 139381667) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate
PubChem CID139381667
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Namemethyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate
SMILESC=C(C#N)/N=C/C(=C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H12N2O2/c1-10(9-16-11(2)8-15)12-4-6-13(7-5-12)14(17)18-3/h4-7,9H,1-2H2,3H3/b16-9+
InChIKeyDOASBFKWOHQHGM-CXUHLZMHSA-N
XLogP2.59
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzenesulfinate
CID 139381845
methyl 4-(2-bromo-1-cyanoethenyl)benzoate
CID 175442775
methyl 4-(ethenylamino)benzoate
CID 174407712
methyl 4-cyanatobenzoate
CID 54315897
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
formic acid;methyl 4-methoxybenzoate
CID 159779883
methyl 4-(3-cyanopentan-3-yl)benzoate
CID 67150320
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate (CID 139381667) is methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate is C=C(C#N)/N=C/C(=C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate?
The InChIKey is DOASBFKWOHQHGM-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-10(9-16-11(2)8-15)12-4-6-13(7-5-12)14(17)18-3/h4-7,9H,1-2H2,3H3/b16-9+.
What are the key properties of methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate?
methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate has a molecular weight of 240.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-cyanoethenylimino)prop-1-en-2-yl]benzoate is sourced from PubChem (CID 139381667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).