ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate

C22H17N3O4 — CID 140975541

IUPACethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1Nc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C22H17N3O4/c1-2-29-22(26)18-11-7-13-20(25(27)28)21(18)24-19-12-6-5-10-17(19)16-9-4-3-8-15(16)14-23/h3-13,24H,2H2,1H3
InChIKeyQNBSCMYGCICNRI-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.05
Rot. Bonds6

About ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate

ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate (PubChem CID 140975541) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate
PubChem CID140975541
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Nameethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1Nc1ccccc1-c1ccccc1C#N
InChIInChI=1S/C22H17N3O4/c1-2-29-22(26)18-11-7-13-20(25(27)28)21(18)24-19-12-6-5-10-17(19)16-9-4-3-8-15(16)14-23/h3-13,24H,2H2,1H3
InChIKeyQNBSCMYGCICNRI-UHFFFAOYSA-N
XLogP5.05
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.05
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 2-(butoxycarbonylamino)-3-nitrobenzoate
CID 69150254
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
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CID 20515465
ethyl 2-(2-cyanoethyl)-3-nitrobenzoate
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ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
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CID 7864511
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 2-cyano-3-hydrazinylbenzoate
CID 134642108
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
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2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate?
The IUPAC name of ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate (CID 140975541) is ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate?
The canonical SMILES for ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate is CCOC(=O)c1cccc([N+](=O)[O-])c1Nc1ccccc1-c1ccccc1C#N.
What is the InChIKey of ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate?
The InChIKey is QNBSCMYGCICNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-2-29-22(26)18-11-7-13-20(25(27)28)21(18)24-19-12-6-5-10-17(19)16-9-4-3-8-15(16)14-23/h3-13,24H,2H2,1H3.
What are the key properties of ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate?
ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate has a molecular weight of 387.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate is sourced from PubChem (CID 140975541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).