methyl 5-formyl-2-methoxy-4-nitrobenzoate

C10H9NO6 — CID 171024024

IUPACmethyl 5-formyl-2-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1cc(C=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H9NO6/c1-16-9-4-8(11(14)15)6(5-12)3-7(9)10(13)17-2/h3-5H,1-2H3
InChIKeyAMRMMWFDNIBNET-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.20
Rot. Bonds4

About methyl 5-formyl-2-methoxy-4-nitrobenzoate

methyl 5-formyl-2-methoxy-4-nitrobenzoate (PubChem CID 171024024) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is methyl 5-formyl-2-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-formyl-2-methoxy-4-nitrobenzoate
PubChem CID171024024
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Namemethyl 5-formyl-2-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1cc(C=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H9NO6/c1-16-9-4-8(11(14)15)6(5-12)3-7(9)10(13)17-2/h3-5H,1-2H3
InChIKeyAMRMMWFDNIBNET-UHFFFAOYSA-N
XLogP1.20
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-formyl-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

ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023

Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-2-methoxy-4-nitrobenzoate?
The IUPAC name of methyl 5-formyl-2-methoxy-4-nitrobenzoate (CID 171024024) is methyl 5-formyl-2-methoxy-4-nitrobenzoate.
What is the SMILES notation for methyl 5-formyl-2-methoxy-4-nitrobenzoate?
The canonical SMILES for methyl 5-formyl-2-methoxy-4-nitrobenzoate is COC(=O)c1cc(C=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 5-formyl-2-methoxy-4-nitrobenzoate?
The InChIKey is AMRMMWFDNIBNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-16-9-4-8(11(14)15)6(5-12)3-7(9)10(13)17-2/h3-5H,1-2H3.
What are the key properties of methyl 5-formyl-2-methoxy-4-nitrobenzoate?
methyl 5-formyl-2-methoxy-4-nitrobenzoate has a molecular weight of 239.18 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-2-methoxy-4-nitrobenzoate is sourced from PubChem (CID 171024024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).