[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate

C18H11N3O4 — CID 19211364

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11N3O4/c1-12-2-5-15(9-17(12)21(23)24)18(22)25-16-6-3-13(4-7-16)8-14(10-19)11-20/h2-9H,1H3
InChIKeyXOMFKQLFJJVRMB-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.55
Rot. Bonds4

About [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate

[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate (PubChem CID 19211364) has the molecular formula C18H11N3O4 and a molecular weight of 333.30 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
PubChem CID19211364
Molecular FormulaC18H11N3O4
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11N3O4/c1-12-2-5-15(9-17(12)21(23)24)18(22)25-16-6-3-13(4-7-16)8-14(10-19)11-20/h2-9H,1H3
InChIKeyXOMFKQLFJJVRMB-UHFFFAOYSA-N
XLogP3.55
TPSA117.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
CID 19690319
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzoate
CID 19182117
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate (CID 19211364) is [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate?
The InChIKey is XOMFKQLFJJVRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4/c1-12-2-5-15(9-17(12)21(23)24)18(22)25-16-6-3-13(4-7-16)8-14(10-19)11-20/h2-9H,1H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate?
[4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate has a molecular weight of 333.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 19211364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).