ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate

C23H21N3O4 — CID 11395557

IUPACethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(Cc1ccccn1)(/N=C/c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O4/c1-2-30-22(27)23(16-19-12-8-9-15-24-19,25-17-18-10-4-3-5-11-18)20-13-6-7-14-21(20)26(28)29/h3-15,17H,2,16H2,1H3/b25-17+
InChIKeyJBPCKDVLKWJYFK-KOEQRZSOSA-N
MW403.44 g/mol
LogP4.11
Rot. Bonds8

About ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate

ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate (PubChem CID 11395557) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate
PubChem CID11395557
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(Cc1ccccn1)(/N=C/c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O4/c1-2-30-22(27)23(16-19-12-8-9-15-24-19,25-17-18-10-4-3-5-11-18)20-13-6-7-14-21(20)26(28)29/h3-15,17H,2,16H2,1H3/b25-17+
InChIKeyJBPCKDVLKWJYFK-KOEQRZSOSA-N
XLogP4.11
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate?
The IUPAC name of ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate (CID 11395557) is ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate.
What is the SMILES notation for ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate?
The canonical SMILES for ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate is CCOC(=O)C(Cc1ccccn1)(/N=C/c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate?
The InChIKey is JBPCKDVLKWJYFK-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-2-30-22(27)23(16-19-12-8-9-15-24-19,25-17-18-10-4-3-5-11-18)20-13-6-7-14-21(20)26(28)29/h3-15,17H,2,16H2,1H3/b25-17+.
What are the key properties of ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate?
ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate has a molecular weight of 403.44 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 11395557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).