methyl 2-methoxy-4-nitrobenzoate

C9H9NO5 — CID 10798535

IUPACmethyl 2-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H9NO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5H,1-2H3
InChIKeyTVOXZWILIMTOIT-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.39
Rot. Bonds3

About methyl 2-methoxy-4-nitrobenzoate

methyl 2-methoxy-4-nitrobenzoate (PubChem CID 10798535) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl 2-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-nitrobenzoate
PubChem CID10798535
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl 2-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H9NO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5H,1-2H3
InChIKeyTVOXZWILIMTOIT-UHFFFAOYSA-N
XLogP1.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-4-nitrobenzoate 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-methoxy-4-nitrobenzoate
CID 6995516
CID 175897121
CID 175897121
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-nitrobenzoate?
The IUPAC name of methyl 2-methoxy-4-nitrobenzoate (CID 10798535) is methyl 2-methoxy-4-nitrobenzoate.
What is the SMILES notation for methyl 2-methoxy-4-nitrobenzoate?
The canonical SMILES for methyl 2-methoxy-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 2-methoxy-4-nitrobenzoate?
The InChIKey is TVOXZWILIMTOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5H,1-2H3.
What are the key properties of methyl 2-methoxy-4-nitrobenzoate?
methyl 2-methoxy-4-nitrobenzoate has a molecular weight of 211.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-nitrobenzoate is sourced from PubChem (CID 10798535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).