2-methoxycarbonyl-5-nitrobenzoic acid

C9H7NO6 — CID 13221841

IUPAC2-methoxycarbonyl-5-nitrobenzoic acid
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(10(14)15)4-7(6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyCEEJSCAKNYSVHF-UHFFFAOYSA-N
MW225.16 g/mol
LogP1.08
Rot. Bonds3

About 2-methoxycarbonyl-5-nitrobenzoic acid

2-methoxycarbonyl-5-nitrobenzoic acid (PubChem CID 13221841) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-methoxycarbonyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-5-nitrobenzoic acid
PubChem CID13221841
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name2-methoxycarbonyl-5-nitrobenzoic acid
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(10(14)15)4-7(6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyCEEJSCAKNYSVHF-UHFFFAOYSA-N
XLogP1.08
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

bis(4-nitrophthalic acid);zirconium
CID 5176883
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
CID 174555937
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 2-(2-diazoacetyl)-5-nitrobenzoate
CID 71430430
CID 175897121
CID 175897121
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
CID 171238309

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-5-nitrobenzoic acid?
The IUPAC name of 2-methoxycarbonyl-5-nitrobenzoic acid (CID 13221841) is 2-methoxycarbonyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-methoxycarbonyl-5-nitrobenzoic acid?
The canonical SMILES for 2-methoxycarbonyl-5-nitrobenzoic acid is COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-5-nitrobenzoic acid?
The InChIKey is CEEJSCAKNYSVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(10(14)15)4-7(6)8(11)12/h2-4H,1H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-5-nitrobenzoic acid?
2-methoxycarbonyl-5-nitrobenzoic acid has a molecular weight of 225.16 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-5-nitrobenzoic acid is sourced from PubChem (CID 13221841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).