[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate

C17H9N3O5 — CID 19690319

IUPAC[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H9N3O5/c18-10-13(11-19)9-12-1-5-15(6-2-12)24-17(21)25-16-7-3-14(4-8-16)20(22)23/h1-9H
InChIKeyICVSUHWUGNJFCA-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.60
Rot. Bonds4

About [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate

[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate (PubChem CID 19690319) has the molecular formula C17H9N3O5 and a molecular weight of 335.28 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
PubChem CID19690319
Molecular FormulaC17H9N3O5
Molecular Weight335.28 g/mol
Exact Mass335.05
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H9N3O5/c18-10-13(11-19)9-12-1-5-15(6-2-12)24-17(21)25-16-7-3-14(4-8-16)20(22)23/h1-9H
InChIKeyICVSUHWUGNJFCA-UHFFFAOYSA-N
XLogP3.60
TPSA126.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19211364
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
(E)-1-(4-chlorophenyl)-2-(4-nitrophenoxy)-3-(4-nitrophenyl)prop-2-en-1-one
CID 10717249
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate
CID 168541495
(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate
CID 135618055

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate (CID 19690319) is [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate is N#CC(C#N)=Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate?
The InChIKey is ICVSUHWUGNJFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O5/c18-10-13(11-19)9-12-1-5-15(6-2-12)24-17(21)25-16-7-3-14(4-8-16)20(22)23/h1-9H.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate?
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate has a molecular weight of 335.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 19690319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).