methyl 4-(3-cyanopropanoylamino)benzoate

C12H12N2O3 — CID 94261035

IUPACmethyl 4-(3-cyanopropanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC#N)cc1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)9-4-6-10(7-5-9)14-11(15)3-2-8-13/h4-7H,2-3H2,1H3,(H,14,15)
InChIKeyIXAWLBSGJIQWHG-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.72
Rot. Bonds4

About methyl 4-(3-cyanopropanoylamino)benzoate

methyl 4-(3-cyanopropanoylamino)benzoate (PubChem CID 94261035) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 4-(3-cyanopropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyanopropanoylamino)benzoate
PubChem CID94261035
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 4-(3-cyanopropanoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC#N)cc1
InChIInChI=1S/C12H12N2O3/c1-17-12(16)9-4-6-10(7-5-9)14-11(15)3-2-8-13/h4-7H,2-3H2,1H3,(H,14,15)
InChIKeyIXAWLBSGJIQWHG-UHFFFAOYSA-N
XLogP1.72
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
N-[4-(3-cyanopropanoyl)phenyl]acetamide
CID 2807363
methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
CID 38953143
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
N-(3-tert-butyl-4-methoxyphenyl)-3-cyanopropanamide
CID 115173478

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyanopropanoylamino)benzoate?
The IUPAC name of methyl 4-(3-cyanopropanoylamino)benzoate (CID 94261035) is methyl 4-(3-cyanopropanoylamino)benzoate.
What is the SMILES notation for methyl 4-(3-cyanopropanoylamino)benzoate?
The canonical SMILES for methyl 4-(3-cyanopropanoylamino)benzoate is COC(=O)c1ccc(NC(=O)CCC#N)cc1.
What is the InChIKey of methyl 4-(3-cyanopropanoylamino)benzoate?
The InChIKey is IXAWLBSGJIQWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-12(16)9-4-6-10(7-5-9)14-11(15)3-2-8-13/h4-7H,2-3H2,1H3,(H,14,15).
What are the key properties of methyl 4-(3-cyanopropanoylamino)benzoate?
methyl 4-(3-cyanopropanoylamino)benzoate has a molecular weight of 232.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyanopropanoylamino)benzoate is sourced from PubChem (CID 94261035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).