5-methyl-2,4-dinitrobenzoate

C8H5N2O6- — CID 3671899

IUPAC5-methyl-2,4-dinitrobenzoate
SMILESCc1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O6/c1-4-2-5(8(11)12)7(10(15)16)3-6(4)9(13)14/h2-3H,1H3,(H,11,12)/p-1
InChIKeySESSPRSOEAVOMC-UHFFFAOYSA-M
MW225.14 g/mol
LogP0.17
Rot. Bonds3

About 5-methyl-2,4-dinitrobenzoate

5-methyl-2,4-dinitrobenzoate (PubChem CID 3671899) has the molecular formula C8H5N2O6- and a molecular weight of 225.14 g/mol. Its IUPAC name is 5-methyl-2,4-dinitrobenzoate.

Molecular Properties

Compound Name5-methyl-2,4-dinitrobenzoate
PubChem CID3671899
Molecular FormulaC8H5N2O6-
Molecular Weight225.14 g/mol
Exact Mass225.02
IUPAC Name5-methyl-2,4-dinitrobenzoate
SMILESCc1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O6/c1-4-2-5(8(11)12)7(10(15)16)3-6(4)9(13)14/h2-3H,1H3,(H,11,12)/p-1
InChIKeySESSPRSOEAVOMC-UHFFFAOYSA-M
XLogP0.17
TPSA126.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.14
LogP ≤ 50.17
H-Bond Donors ≤ 50
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

1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
azanium 5-amino-4-chloro-2-nitrobenzoate
CID 132962458
2-fluoro-5-methyl-4-nitrobenzamide
CID 130894297
5-methyl-2,4-dinitrobenzenethiol
CID 58962383
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
CID 165489026
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-dinitrobenzoate?
The IUPAC name of 5-methyl-2,4-dinitrobenzoate (CID 3671899) is 5-methyl-2,4-dinitrobenzoate.
What is the SMILES notation for 5-methyl-2,4-dinitrobenzoate?
The canonical SMILES for 5-methyl-2,4-dinitrobenzoate is Cc1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2,4-dinitrobenzoate?
The InChIKey is SESSPRSOEAVOMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N2O6/c1-4-2-5(8(11)12)7(10(15)16)3-6(4)9(13)14/h2-3H,1H3,(H,11,12)/p-1.
What are the key properties of 5-methyl-2,4-dinitrobenzoate?
5-methyl-2,4-dinitrobenzoate has a molecular weight of 225.14 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-dinitrobenzoate is sourced from PubChem (CID 3671899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).