methyl 2-(3-nitrophenyl)benzoate

C14H11NO4 — CID 11708670

IUPACmethyl 2-(3-nitrophenyl)benzoate
SMILESCOC(=O)c1ccccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11NO4/c1-19-14(16)13-8-3-2-7-12(13)10-5-4-6-11(9-10)15(17)18/h2-9H,1H3
InChIKeyXRVFDDFISPMXHE-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-(3-nitrophenyl)benzoate

methyl 2-(3-nitrophenyl)benzoate (PubChem CID 11708670) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is methyl 2-(3-nitrophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-nitrophenyl)benzoate
PubChem CID11708670
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-(3-nitrophenyl)benzoate
SMILESCOC(=O)c1ccccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11NO4/c1-19-14(16)13-8-3-2-7-12(13)10-5-4-6-11(9-10)15(17)18/h2-9H,1H3
InChIKeyXRVFDDFISPMXHE-UHFFFAOYSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.05
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

ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 2-[3-(2-phenylpropan-2-yl)phenyl]benzoate
CID 91807983
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrophenyl)benzoate?
The IUPAC name of methyl 2-(3-nitrophenyl)benzoate (CID 11708670) is methyl 2-(3-nitrophenyl)benzoate.
What is the SMILES notation for methyl 2-(3-nitrophenyl)benzoate?
The canonical SMILES for methyl 2-(3-nitrophenyl)benzoate is COC(=O)c1ccccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-nitrophenyl)benzoate?
The InChIKey is XRVFDDFISPMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-19-14(16)13-8-3-2-7-12(13)10-5-4-6-11(9-10)15(17)18/h2-9H,1H3.
What are the key properties of methyl 2-(3-nitrophenyl)benzoate?
methyl 2-(3-nitrophenyl)benzoate has a molecular weight of 257.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrophenyl)benzoate is sourced from PubChem (CID 11708670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).