methyl 2-methoxy-4,5-dinitrobenzoate

C9H8N2O7 — CID 165357884

IUPACmethyl 2-methoxy-4,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H8N2O7/c1-17-8-4-7(11(15)16)6(10(13)14)3-5(8)9(12)18-2/h3-4H,1-2H3
InChIKeyVQQSUQQVDXZXBD-UHFFFAOYSA-N
MW256.17 g/mol
LogP1.30
Rot. Bonds4

About methyl 2-methoxy-4,5-dinitrobenzoate

methyl 2-methoxy-4,5-dinitrobenzoate (PubChem CID 165357884) has the molecular formula C9H8N2O7 and a molecular weight of 256.17 g/mol. Its IUPAC name is methyl 2-methoxy-4,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4,5-dinitrobenzoate
PubChem CID165357884
Molecular FormulaC9H8N2O7
Molecular Weight256.17 g/mol
Exact Mass256.03
IUPAC Namemethyl 2-methoxy-4,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H8N2O7/c1-17-8-4-7(11(15)16)6(10(13)14)3-5(8)9(12)18-2/h3-4H,1-2H3
InChIKeyVQQSUQQVDXZXBD-UHFFFAOYSA-N
XLogP1.30
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
CID 133098599
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4,5-dinitrobenzoate?
The IUPAC name of methyl 2-methoxy-4,5-dinitrobenzoate (CID 165357884) is methyl 2-methoxy-4,5-dinitrobenzoate.
What is the SMILES notation for methyl 2-methoxy-4,5-dinitrobenzoate?
The canonical SMILES for methyl 2-methoxy-4,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 2-methoxy-4,5-dinitrobenzoate?
The InChIKey is VQQSUQQVDXZXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O7/c1-17-8-4-7(11(15)16)6(10(13)14)3-5(8)9(12)18-2/h3-4H,1-2H3.
What are the key properties of methyl 2-methoxy-4,5-dinitrobenzoate?
methyl 2-methoxy-4,5-dinitrobenzoate has a molecular weight of 256.17 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4,5-dinitrobenzoate is sourced from PubChem (CID 165357884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).