ethyl 4-(2-cyano-4-nitroanilino)benzoate

C16H13N3O4 — CID 17221346

IUPACethyl 4-(2-cyano-4-nitroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C16H13N3O4/c1-2-23-16(20)11-3-5-13(6-4-11)18-15-8-7-14(19(21)22)9-12(15)10-17/h3-9,18H,2H2,1H3
InChIKeyYFFVVRNKNGDMMQ-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.39
Rot. Bonds5

About ethyl 4-(2-cyano-4-nitroanilino)benzoate

ethyl 4-(2-cyano-4-nitroanilino)benzoate (PubChem CID 17221346) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 4-(2-cyano-4-nitroanilino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-cyano-4-nitroanilino)benzoate
PubChem CID17221346
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Nameethyl 4-(2-cyano-4-nitroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIInChI=1S/C16H13N3O4/c1-2-23-16(20)11-3-5-13(6-4-11)18-15-8-7-14(19(21)22)9-12(15)10-17/h3-9,18H,2H2,1H3
InChIKeyYFFVVRNKNGDMMQ-UHFFFAOYSA-N
XLogP3.39
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 4-[2-cyano-4-(3,4-dichlorophenyl)anilino]benzoate
CID 66604928
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyano-4-nitroanilino)benzoate?
The IUPAC name of ethyl 4-(2-cyano-4-nitroanilino)benzoate (CID 17221346) is ethyl 4-(2-cyano-4-nitroanilino)benzoate.
What is the SMILES notation for ethyl 4-(2-cyano-4-nitroanilino)benzoate?
The canonical SMILES for ethyl 4-(2-cyano-4-nitroanilino)benzoate is CCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1.
What is the InChIKey of ethyl 4-(2-cyano-4-nitroanilino)benzoate?
The InChIKey is YFFVVRNKNGDMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-23-16(20)11-3-5-13(6-4-11)18-15-8-7-14(19(21)22)9-12(15)10-17/h3-9,18H,2H2,1H3.
What are the key properties of ethyl 4-(2-cyano-4-nitroanilino)benzoate?
ethyl 4-(2-cyano-4-nitroanilino)benzoate has a molecular weight of 311.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyano-4-nitroanilino)benzoate is sourced from PubChem (CID 17221346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).