ethyl 2-(3-nitrophenyl)benzoate

C15H13NO4 — CID 71742619

IUPACethyl 2-(3-nitrophenyl)benzoate
SMILESCCOC(=O)c1ccccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-2-20-15(17)14-9-4-3-8-13(14)11-6-5-7-12(10-11)16(18)19/h3-10H,2H2,1H3
InChIKeyAEKYLFINJHWICC-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.44
Rot. Bonds4

About ethyl 2-(3-nitrophenyl)benzoate

ethyl 2-(3-nitrophenyl)benzoate (PubChem CID 71742619) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is ethyl 2-(3-nitrophenyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-nitrophenyl)benzoate
PubChem CID71742619
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-(3-nitrophenyl)benzoate
SMILESCCOC(=O)c1ccccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-2-20-15(17)14-9-4-3-8-13(14)11-6-5-7-12(10-11)16(18)19/h3-10H,2H2,1H3
InChIKeyAEKYLFINJHWICC-UHFFFAOYSA-N
XLogP3.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-(3-nitrophenyl)benzoate
CID 11708670
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909
ethyl 2-[(3-nitroanilino)diazenyl]benzoate
CID 2828929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitrophenyl)benzoate?
The IUPAC name of ethyl 2-(3-nitrophenyl)benzoate (CID 71742619) is ethyl 2-(3-nitrophenyl)benzoate.
What is the SMILES notation for ethyl 2-(3-nitrophenyl)benzoate?
The canonical SMILES for ethyl 2-(3-nitrophenyl)benzoate is CCOC(=O)c1ccccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(3-nitrophenyl)benzoate?
The InChIKey is AEKYLFINJHWICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-20-15(17)14-9-4-3-8-13(14)11-6-5-7-12(10-11)16(18)19/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(3-nitrophenyl)benzoate?
ethyl 2-(3-nitrophenyl)benzoate has a molecular weight of 271.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitrophenyl)benzoate is sourced from PubChem (CID 71742619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).