methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid

C17H16N2O8 — CID 158472123

IUPACmethyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
SMILESCOC(=O)c1c(C)cccc1[N+](=O)[O-].Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H9NO4.C8H7NO4/c1-6-4-3-5-7(10(12)13)8(6)9(11)14-2;1-5-3-2-4-6(9(12)13)7(5)8(10)11/h3-5H,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyHGMALBZCZRNYJK-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.29
Rot. Bonds4

About methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid

methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid (PubChem CID 158472123) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
PubChem CID158472123
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Namemethyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
SMILESCOC(=O)c1c(C)cccc1[N+](=O)[O-].Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H9NO4.C8H7NO4/c1-6-4-3-5-7(10(12)13)8(6)9(11)14-2;1-5-3-2-4-6(9(12)13)7(5)8(10)11/h3-5H,1-2H3;2-4H,1H3,(H,10,11)
InChIKeyHGMALBZCZRNYJK-UHFFFAOYSA-N
XLogP3.29
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
propyl 2-methyl-6-nitrobenzoate
CID 43416519
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid?
The IUPAC name of methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid (CID 158472123) is methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid.
What is the SMILES notation for methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid?
The canonical SMILES for methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid is COC(=O)c1c(C)cccc1[N+](=O)[O-].Cc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid?
The InChIKey is HGMALBZCZRNYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.C8H7NO4/c1-6-4-3-5-7(10(12)13)8(6)9(11)14-2;1-5-3-2-4-6(9(12)13)7(5)8(10)11/h3-5H,1-2H3;2-4H,1H3,(H,10,11).
What are the key properties of methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid?
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid has a molecular weight of 376.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid is sourced from PubChem (CID 158472123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).