2-methoxy-3,5-dinitrobenzoic acid

C8H6N2O7 — CID 606681

IUPAC2-methoxy-3,5-dinitrobenzoic acid
SMILESCOc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O7/c1-17-7-5(8(11)12)2-4(9(13)14)3-6(7)10(15)16/h2-3H,1H3,(H,11,12)
InChIKeyPZYVEKZGHNZKIS-UHFFFAOYSA-N
MW242.14 g/mol
LogP1.21
Rot. Bonds4

About 2-methoxy-3,5-dinitrobenzoic acid

2-methoxy-3,5-dinitrobenzoic acid (PubChem CID 606681) has the molecular formula C8H6N2O7 and a molecular weight of 242.14 g/mol. Its IUPAC name is 2-methoxy-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-methoxy-3,5-dinitrobenzoic acid
PubChem CID606681
Molecular FormulaC8H6N2O7
Molecular Weight242.14 g/mol
Exact Mass242.02
IUPAC Name2-methoxy-3,5-dinitrobenzoic acid
SMILESCOc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O7/c1-17-7-5(8(11)12)2-4(9(13)14)3-6(7)10(15)16/h2-3H,1H3,(H,11,12)
InChIKeyPZYVEKZGHNZKIS-UHFFFAOYSA-N
XLogP1.21
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
CID 139918878
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
2,4,6-trinitrobenzoic acid
CID 8518
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dinitrobenzoic acid?
The IUPAC name of 2-methoxy-3,5-dinitrobenzoic acid (CID 606681) is 2-methoxy-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-methoxy-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-methoxy-3,5-dinitrobenzoic acid is COc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3,5-dinitrobenzoic acid?
The InChIKey is PZYVEKZGHNZKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O7/c1-17-7-5(8(11)12)2-4(9(13)14)3-6(7)10(15)16/h2-3H,1H3,(H,11,12).
What are the key properties of 2-methoxy-3,5-dinitrobenzoic acid?
2-methoxy-3,5-dinitrobenzoic acid has a molecular weight of 242.14 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dinitrobenzoic acid is sourced from PubChem (CID 606681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).