(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate

C17H10N4O4 — CID 168541495

IUPAC(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate
SMILESN#CC(C#N)=CNc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10N4O4/c18-9-12(10-19)11-20-16-4-2-1-3-15(16)17(22)25-14-7-5-13(6-8-14)21(23)24/h1-8,11,20H
InChIKeyFEXAVFNCPMYDQM-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.16
Rot. Bonds5

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

(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate (PubChem CID 168541495) has the molecular formula C17H10N4O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate
PubChem CID168541495
Molecular FormulaC17H10N4O4
Molecular Weight334.29 g/mol
Exact Mass334.07
IUPAC Name(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate
SMILESN#CC(C#N)=CNc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10N4O4/c18-9-12(10-19)11-20-16-4-2-1-3-15(16)17(22)25-14-7-5-13(6-8-14)21(23)24/h1-8,11,20H
InChIKeyFEXAVFNCPMYDQM-UHFFFAOYSA-N
XLogP3.16
TPSA129.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
CID 19690319
(4-nitrophenyl) 9H-carbazole-4-carboxylate
CID 174494488
[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 3134697
naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169343846
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
2-[[2-(pyrrolidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 47121471
N-[6-(2,2-dicyanoethenylamino)-2-pyridinyl]-4-nitrobenzamide
CID 2798206

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate?
The IUPAC name of (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate (CID 168541495) is (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate.
What is the SMILES notation for (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate?
The canonical SMILES for (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate is N#CC(C#N)=CNc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate?
The InChIKey is FEXAVFNCPMYDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O4/c18-9-12(10-19)11-20-16-4-2-1-3-15(16)17(22)25-14-7-5-13(6-8-14)21(23)24/h1-8,11,20H.
What are the key properties of (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate?
(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate has a molecular weight of 334.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate is sourced from PubChem (CID 168541495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).