methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate

C13H12N2O2 — CID 55063060

IUPACmethyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
SMILESC#CCNC(C#N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H12N2O2/c1-3-8-15-12(9-14)10-4-6-11(7-5-10)13(16)17-2/h1,4-7,12,15H,8H2,2H3
InChIKeyWTOUSKHRPCVOQH-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.26
Rot. Bonds4

About methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate

methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate (PubChem CID 55063060) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
PubChem CID55063060
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namemethyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
SMILESC#CCNC(C#N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H12N2O2/c1-3-8-15-12(9-14)10-4-6-11(7-5-10)13(16)17-2/h1,4-7,12,15H,8H2,2H3
InChIKeyWTOUSKHRPCVOQH-UHFFFAOYSA-N
XLogP1.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098
2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
methyl 4-[cyano-(4-methylanilino)methyl]benzoate
CID 60987647
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
CID 170912293
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
methyl 4-[cyano(piperidin-1-yl)methyl]benzoate
CID 43802919
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-(6,7-dioxohept-1-yn-4-yl)benzoate
CID 141334841
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288
methyl 4-ethynylbenzoate
CID 640163

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate?
The IUPAC name of methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate (CID 55063060) is methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate is C#CCNC(C#N)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate?
The InChIKey is WTOUSKHRPCVOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-8-15-12(9-14)10-4-6-11(7-5-10)13(16)17-2/h1,4-7,12,15H,8H2,2H3.
What are the key properties of methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate?
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate has a molecular weight of 228.25 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate is sourced from PubChem (CID 55063060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).