methyl 2,3-dimethyl-6-nitrobenzoate

C10H11NO4 — CID 134648368

IUPACmethyl 2,3-dimethyl-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C10H11NO4/c1-6-4-5-8(11(13)14)9(7(6)2)10(12)15-3/h4-5H,1-3H3
InChIKeyOXPPSYKDMJHVQE-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.00
Rot. Bonds2

About methyl 2,3-dimethyl-6-nitrobenzoate

methyl 2,3-dimethyl-6-nitrobenzoate (PubChem CID 134648368) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 2,3-dimethyl-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-6-nitrobenzoate
PubChem CID134648368
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 2,3-dimethyl-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(C)c1C
InChIInChI=1S/C10H11NO4/c1-6-4-5-8(11(13)14)9(7(6)2)10(12)15-3/h4-5H,1-3H3
InChIKeyOXPPSYKDMJHVQE-UHFFFAOYSA-N
XLogP2.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
2,6-dimethyl-3-nitrobenzamide
CID 118992531
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-6-nitrobenzoate?
The IUPAC name of methyl 2,3-dimethyl-6-nitrobenzoate (CID 134648368) is methyl 2,3-dimethyl-6-nitrobenzoate.
What is the SMILES notation for methyl 2,3-dimethyl-6-nitrobenzoate?
The canonical SMILES for methyl 2,3-dimethyl-6-nitrobenzoate is COC(=O)c1c([N+](=O)[O-])ccc(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-6-nitrobenzoate?
The InChIKey is OXPPSYKDMJHVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6-4-5-8(11(13)14)9(7(6)2)10(12)15-3/h4-5H,1-3H3.
What are the key properties of methyl 2,3-dimethyl-6-nitrobenzoate?
methyl 2,3-dimethyl-6-nitrobenzoate has a molecular weight of 209.20 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-6-nitrobenzoate is sourced from PubChem (CID 134648368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).