propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate

C14H13N3O2 — CID 168545508

IUPACpropan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-10(2)19-14(18)12-3-5-13(6-4-12)17-9-11(7-15)8-16/h3-6,9-10,17H,1-2H3
InChIKeyJFPOYFFKHRFSFQ-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.59
Rot. Bonds4

About propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate

propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate (PubChem CID 168545508) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
PubChem CID168545508
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namepropan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-10(2)19-14(18)12-3-5-13(6-4-12)17-9-11(7-15)8-16/h3-6,9-10,17H,1-2H3
InChIKeyJFPOYFFKHRFSFQ-UHFFFAOYSA-N
XLogP2.59
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.59
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
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
CID 168545506
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 27532541
propan-2-yl 4-(1-phenylethylamino)benzoate
CID 43226962
propan-2-yl 4-(butylamino)benzoate
CID 43228867
4-(2,2-dicyanoethenylamino)-N,N-dipropylbenzamide
CID 17196267
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate?
The IUPAC name of propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate (CID 168545508) is propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate is CC(C)OC(=O)c1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate?
The InChIKey is JFPOYFFKHRFSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-10(2)19-14(18)12-3-5-13(6-4-12)17-9-11(7-15)8-16/h3-6,9-10,17H,1-2H3.
What are the key properties of propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate?
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate has a molecular weight of 255.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate is sourced from PubChem (CID 168545508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).