2,6-dihydroxy-3-methyl-5-nitrobenzoic acid

C8H7NO6 — CID 139932552

IUPAC2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(O)c(C(=O)O)c1O
InChIInChI=1S/C8H7NO6/c1-3-2-4(9(14)15)7(11)5(6(3)10)8(12)13/h2,10-11H,1H3,(H,12,13)
InChIKeyOBJAZGJLTUYYIZ-UHFFFAOYSA-N
MW213.14 g/mol
LogP1.01
Rot. Bonds2

About 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid

2,6-dihydroxy-3-methyl-5-nitrobenzoic acid (PubChem CID 139932552) has the molecular formula C8H7NO6 and a molecular weight of 213.14 g/mol. Its IUPAC name is 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
PubChem CID139932552
Molecular FormulaC8H7NO6
Molecular Weight213.14 g/mol
Exact Mass213.03
IUPAC Name2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(O)c(C(=O)O)c1O
InChIInChI=1S/C8H7NO6/c1-3-2-4(9(14)15)7(11)5(6(3)10)8(12)13/h2,10-11H,1H3,(H,12,13)
InChIKeyOBJAZGJLTUYYIZ-UHFFFAOYSA-N
XLogP1.01
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 51.01
H-Bond Donors ≤ 53
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

2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
CID 175357757
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
CID 57107290
acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury
CID 146037530
2-amino-4-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405949
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid?
The IUPAC name of 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid (CID 139932552) is 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid?
The canonical SMILES for 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid is Cc1cc([N+](=O)[O-])c(O)c(C(=O)O)c1O.
What is the InChIKey of 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid?
The InChIKey is OBJAZGJLTUYYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6/c1-3-2-4(9(14)15)7(11)5(6(3)10)8(12)13/h2,10-11H,1H3,(H,12,13).
What are the key properties of 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid?
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid has a molecular weight of 213.14 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 139932552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).