ethyl 2-amino-3-nitro-4,6-diphenylbenzoate

C21H18N2O4 — CID 53486536

IUPACethyl 2-amino-3-nitro-4,6-diphenylbenzoate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)c([N+](=O)[O-])c1N
InChIInChI=1S/C21H18N2O4/c1-2-27-21(24)18-16(14-9-5-3-6-10-14)13-17(15-11-7-4-8-12-15)20(19(18)22)23(25)26/h3-13H,2,22H2,1H3
InChIKeyIOZBTRHCBAUJSL-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.69
Rot. Bonds5

About ethyl 2-amino-3-nitro-4,6-diphenylbenzoate

ethyl 2-amino-3-nitro-4,6-diphenylbenzoate (PubChem CID 53486536) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 2-amino-3-nitro-4,6-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-nitro-4,6-diphenylbenzoate
PubChem CID53486536
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-amino-3-nitro-4,6-diphenylbenzoate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)c([N+](=O)[O-])c1N
InChIInChI=1S/C21H18N2O4/c1-2-27-21(24)18-16(14-9-5-3-6-10-14)13-17(15-11-7-4-8-12-15)20(19(18)22)23(25)26/h3-13H,2,22H2,1H3
InChIKeyIOZBTRHCBAUJSL-UHFFFAOYSA-N
XLogP4.69
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-(furan-2-yl)-6-(4-methoxyphenyl)-3-nitrobenzoate
CID 73355311
ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate
CID 73353784
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
CID 512936
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate
CID 2763622
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-nitro-4,6-diphenylbenzoate?
The IUPAC name of ethyl 2-amino-3-nitro-4,6-diphenylbenzoate (CID 53486536) is ethyl 2-amino-3-nitro-4,6-diphenylbenzoate.
What is the SMILES notation for ethyl 2-amino-3-nitro-4,6-diphenylbenzoate?
The canonical SMILES for ethyl 2-amino-3-nitro-4,6-diphenylbenzoate is CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)c([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 2-amino-3-nitro-4,6-diphenylbenzoate?
The InChIKey is IOZBTRHCBAUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-27-21(24)18-16(14-9-5-3-6-10-14)13-17(15-11-7-4-8-12-15)20(19(18)22)23(25)26/h3-13H,2,22H2,1H3.
What are the key properties of ethyl 2-amino-3-nitro-4,6-diphenylbenzoate?
ethyl 2-amino-3-nitro-4,6-diphenylbenzoate has a molecular weight of 362.39 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-nitro-4,6-diphenylbenzoate is sourced from PubChem (CID 53486536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).