3-amino-2-methoxy-5-nitrobenzoic acid

C8H8N2O5 — CID 131861934

IUPAC3-amino-2-methoxy-5-nitrobenzoic acid
SMILESCOc1c(N)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H8N2O5/c1-15-7-5(8(11)12)2-4(10(13)14)3-6(7)9/h2-3H,9H2,1H3,(H,11,12)
InChIKeyXKGCMWXITQBAEK-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.88
Rot. Bonds3

About 3-amino-2-methoxy-5-nitrobenzoic acid

3-amino-2-methoxy-5-nitrobenzoic acid (PubChem CID 131861934) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 3-amino-2-methoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-amino-2-methoxy-5-nitrobenzoic acid
PubChem CID131861934
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name3-amino-2-methoxy-5-nitrobenzoic acid
SMILESCOc1c(N)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H8N2O5/c1-15-7-5(8(11)12)2-4(10(13)14)3-6(7)9/h2-3H,9H2,1H3,(H,11,12)
InChIKeyXKGCMWXITQBAEK-UHFFFAOYSA-N
XLogP0.88
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
2-formyl-3-methoxy-5-nitrobenzoic acid
CID 171023213
3-amino-2-methyl-5-nitrobenzamide
CID 19141

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-5-nitrobenzoic acid?
The IUPAC name of 3-amino-2-methoxy-5-nitrobenzoic acid (CID 131861934) is 3-amino-2-methoxy-5-nitrobenzoic acid.
What is the SMILES notation for 3-amino-2-methoxy-5-nitrobenzoic acid?
The canonical SMILES for 3-amino-2-methoxy-5-nitrobenzoic acid is COc1c(N)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-amino-2-methoxy-5-nitrobenzoic acid?
The InChIKey is XKGCMWXITQBAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-15-7-5(8(11)12)2-4(10(13)14)3-6(7)9/h2-3H,9H2,1H3,(H,11,12).
What are the key properties of 3-amino-2-methoxy-5-nitrobenzoic acid?
3-amino-2-methoxy-5-nitrobenzoic acid has a molecular weight of 212.16 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-5-nitrobenzoic acid is sourced from PubChem (CID 131861934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).