methyl 2-formyl-3-methyl-4-nitrobenzoate

C10H9NO5 — CID 156780606

IUPACmethyl 2-formyl-3-methyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(C)c1C=O
InChIInChI=1S/C10H9NO5/c1-6-8(5-12)7(10(13)16-2)3-4-9(6)11(14)15/h3-5H,1-2H3
InChIKeySSZKPLDLYOYWBK-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.50
Rot. Bonds3

About methyl 2-formyl-3-methyl-4-nitrobenzoate

methyl 2-formyl-3-methyl-4-nitrobenzoate (PubChem CID 156780606) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is methyl 2-formyl-3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-formyl-3-methyl-4-nitrobenzoate
PubChem CID156780606
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Namemethyl 2-formyl-3-methyl-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(C)c1C=O
InChIInChI=1S/C10H9NO5/c1-6-8(5-12)7(10(13)16-2)3-4-9(6)11(14)15/h3-5H,1-2H3
InChIKeySSZKPLDLYOYWBK-UHFFFAOYSA-N
XLogP1.50
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-methyl-4-nitrobenzoate?
The IUPAC name of methyl 2-formyl-3-methyl-4-nitrobenzoate (CID 156780606) is methyl 2-formyl-3-methyl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-formyl-3-methyl-4-nitrobenzoate?
The canonical SMILES for methyl 2-formyl-3-methyl-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(C)c1C=O.
What is the InChIKey of methyl 2-formyl-3-methyl-4-nitrobenzoate?
The InChIKey is SSZKPLDLYOYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-6-8(5-12)7(10(13)16-2)3-4-9(6)11(14)15/h3-5H,1-2H3.
What are the key properties of methyl 2-formyl-3-methyl-4-nitrobenzoate?
methyl 2-formyl-3-methyl-4-nitrobenzoate has a molecular weight of 223.18 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-methyl-4-nitrobenzoate is sourced from PubChem (CID 156780606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).