2-methyl-4,6-dinitrobenzoic acid

C8H6N2O6 — CID 53400679

IUPAC2-methyl-4,6-dinitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H6N2O6/c1-4-2-5(9(13)14)3-6(10(15)16)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyIMDDPDRINDXHTM-UHFFFAOYSA-N
MW226.14 g/mol
LogP1.51
Rot. Bonds3

About 2-methyl-4,6-dinitrobenzoic acid

2-methyl-4,6-dinitrobenzoic acid (PubChem CID 53400679) has the molecular formula C8H6N2O6 and a molecular weight of 226.14 g/mol. Its IUPAC name is 2-methyl-4,6-dinitrobenzoic acid.

Molecular Properties

Compound Name2-methyl-4,6-dinitrobenzoic acid
PubChem CID53400679
Molecular FormulaC8H6N2O6
Molecular Weight226.14 g/mol
Exact Mass226.02
IUPAC Name2-methyl-4,6-dinitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H6N2O6/c1-4-2-5(9(13)14)3-6(10(15)16)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyIMDDPDRINDXHTM-UHFFFAOYSA-N
XLogP1.51
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 51.51
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

2,4,6-trinitrobenzoic acid
CID 8518
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
(2-methyl-4,6-dinitrobenzoyl)carbamic acid
CID 88762705
3-methyl-5-nitrophthalic acid
CID 18429286
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-dinitrobenzoic acid?
The IUPAC name of 2-methyl-4,6-dinitrobenzoic acid (CID 53400679) is 2-methyl-4,6-dinitrobenzoic acid.
What is the SMILES notation for 2-methyl-4,6-dinitrobenzoic acid?
The canonical SMILES for 2-methyl-4,6-dinitrobenzoic acid is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-methyl-4,6-dinitrobenzoic acid?
The InChIKey is IMDDPDRINDXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O6/c1-4-2-5(9(13)14)3-6(10(15)16)7(4)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2-methyl-4,6-dinitrobenzoic acid?
2-methyl-4,6-dinitrobenzoic acid has a molecular weight of 226.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-dinitrobenzoic acid is sourced from PubChem (CID 53400679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).