propyl 4-(2,2-dicyanoethenylamino)benzoate

C14H13N3O2 — CID 17134916

IUPACpropyl 4-(2,2-dicyanoethenylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-2-7-19-14(18)12-3-5-13(6-4-12)17-10-11(8-15)9-16/h3-6,10,17H,2,7H2,1H3
InChIKeyWSRLDZUKSBWXJC-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.60
Rot. Bonds5

About propyl 4-(2,2-dicyanoethenylamino)benzoate

propyl 4-(2,2-dicyanoethenylamino)benzoate (PubChem CID 17134916) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is propyl 4-(2,2-dicyanoethenylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(2,2-dicyanoethenylamino)benzoate
PubChem CID17134916
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namepropyl 4-(2,2-dicyanoethenylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-2-7-19-14(18)12-3-5-13(6-4-12)17-10-11(8-15)9-16/h3-6,10,17H,2,7H2,1H3
InChIKeyWSRLDZUKSBWXJC-UHFFFAOYSA-N
XLogP2.60
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.60
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

tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
4-(2,2-dicyanoethenylamino)-N,N-dipropylbenzamide
CID 17196267
propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 27636628
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029925
propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81414678
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
propyl 4-[(3-cyanophenyl)methylamino]benzoate
CID 78822819

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,2-dicyanoethenylamino)benzoate?
The IUPAC name of propyl 4-(2,2-dicyanoethenylamino)benzoate (CID 17134916) is propyl 4-(2,2-dicyanoethenylamino)benzoate.
What is the SMILES notation for propyl 4-(2,2-dicyanoethenylamino)benzoate?
The canonical SMILES for propyl 4-(2,2-dicyanoethenylamino)benzoate is CCCOC(=O)c1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of propyl 4-(2,2-dicyanoethenylamino)benzoate?
The InChIKey is WSRLDZUKSBWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-7-19-14(18)12-3-5-13(6-4-12)17-10-11(8-15)9-16/h3-6,10,17H,2,7H2,1H3.
What are the key properties of propyl 4-(2,2-dicyanoethenylamino)benzoate?
propyl 4-(2,2-dicyanoethenylamino)benzoate has a molecular weight of 255.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,2-dicyanoethenylamino)benzoate is sourced from PubChem (CID 17134916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).