methyl 2-methyl-3-nitrobenzoate

C9H9NO4 — CID 601165

IUPACmethyl 2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
InChIKeyCRZGFIMLHZTLGT-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.69
Rot. Bonds2

About methyl 2-methyl-3-nitrobenzoate

methyl 2-methyl-3-nitrobenzoate (PubChem CID 601165) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-nitrobenzoate
PubChem CID601165
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
InChIKeyCRZGFIMLHZTLGT-UHFFFAOYSA-N
XLogP1.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 2-methyl-3-nitrobenzoate (CID 601165) is methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 2-methyl-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-methyl-3-nitrobenzoate?
The InChIKey is CRZGFIMLHZTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3.
What are the key properties of methyl 2-methyl-3-nitrobenzoate?
methyl 2-methyl-3-nitrobenzoate has a molecular weight of 195.17 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 601165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).