methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate

C13H11N3O2 — CID 71231613

IUPACmethyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)CC#N
InChIInChI=1S/C13H11N3O2/c1-18-13(17)11-4-2-3-5-12(11)16-9-10(8-15)6-7-14/h2-5,9,16H,6H2,1H3/b10-9+
InChIKeyNGQKLLUZCQQGQP-MDZDMXLPSA-N
MW241.25 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate

methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate (PubChem CID 71231613) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
PubChem CID71231613
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)CC#N
InChIInChI=1S/C13H11N3O2/c1-18-13(17)11-4-2-3-5-12(11)16-9-10(8-15)6-7-14/h2-5,9,16H,6H2,1H3/b10-9+
InChIKeyNGQKLLUZCQQGQP-MDZDMXLPSA-N
XLogP2.21
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
CID 90146283
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
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methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
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methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
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methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
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3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
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methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108838476
methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate
CID 936936
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43431236
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate (CID 71231613) is methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate is COC(=O)c1ccccc1N/C=C(/C#N)CC#N.
What is the InChIKey of methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate?
The InChIKey is NGQKLLUZCQQGQP-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-13(17)11-4-2-3-5-12(11)16-9-10(8-15)6-7-14/h2-5,9,16H,6H2,1H3/b10-9+.
What are the key properties of methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate?
methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate has a molecular weight of 241.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 71231613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).