methyl 2-formyl-6-methoxy-3-nitrobenzoate

C10H9NO6 — CID 171023954

IUPACmethyl 2-formyl-6-methoxy-3-nitrobenzoate
SMILESCOC(=O)c1c(OC)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C10H9NO6/c1-16-8-4-3-7(11(14)15)6(5-12)9(8)10(13)17-2/h3-5H,1-2H3
InChIKeyPGVQYMGLBPHEDT-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.20
Rot. Bonds4

About methyl 2-formyl-6-methoxy-3-nitrobenzoate

methyl 2-formyl-6-methoxy-3-nitrobenzoate (PubChem CID 171023954) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is methyl 2-formyl-6-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-formyl-6-methoxy-3-nitrobenzoate
PubChem CID171023954
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Namemethyl 2-formyl-6-methoxy-3-nitrobenzoate
SMILESCOC(=O)c1c(OC)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C10H9NO6/c1-16-8-4-3-7(11(14)15)6(5-12)9(8)10(13)17-2/h3-5H,1-2H3
InChIKeyPGVQYMGLBPHEDT-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'}

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Related Compounds

2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
2-tert-butyl-3-methoxy-6-nitrobenzaldehyde
CID 118609286
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 2-fluoro-6-formamido-3-nitrobenzoate
CID 168653336
2-acetyl-3-bromo-6-nitrobenzaldehyde
CID 171003778
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
N-(4-formyl-3-methoxy-5-nitrophenyl)acetamide
CID 141315408

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-6-methoxy-3-nitrobenzoate?
The IUPAC name of methyl 2-formyl-6-methoxy-3-nitrobenzoate (CID 171023954) is methyl 2-formyl-6-methoxy-3-nitrobenzoate.
What is the SMILES notation for methyl 2-formyl-6-methoxy-3-nitrobenzoate?
The canonical SMILES for methyl 2-formyl-6-methoxy-3-nitrobenzoate is COC(=O)c1c(OC)ccc([N+](=O)[O-])c1C=O.
What is the InChIKey of methyl 2-formyl-6-methoxy-3-nitrobenzoate?
The InChIKey is PGVQYMGLBPHEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-16-8-4-3-7(11(14)15)6(5-12)9(8)10(13)17-2/h3-5H,1-2H3.
What are the key properties of methyl 2-formyl-6-methoxy-3-nitrobenzoate?
methyl 2-formyl-6-methoxy-3-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 2-formyl-6-methoxy-3-nitrobenzoate is sourced from PubChem (CID 171023954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).