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

C12H15NO6 — CID 145020183

IUPACethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
SMILESCC.COC(=O)c1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C10H9NO6.C2H6/c1-16-9-3-6(5-12)8(11(14)15)4-7(9)10(13)17-2;1-2/h3-5H,1-2H3;1-2H3
InChIKeyFXOLMBKYQOCGHJ-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.23
Rot. Bonds4

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

ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate (PubChem CID 145020183) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Nameethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
PubChem CID145020183
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
SMILESCC.COC(=O)c1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C10H9NO6.C2H6/c1-16-9-3-6(5-12)8(11(14)15)4-7(9)10(13)17-2;1-2/h3-5H,1-2H3;1-2H3
InChIKeyFXOLMBKYQOCGHJ-UHFFFAOYSA-N
XLogP2.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.23
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

methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
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
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
CID 158766673
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate?
The IUPAC name of ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate (CID 145020183) is ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate.
What is the SMILES notation for ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate?
The canonical SMILES for ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate is CC.COC(=O)c1cc([N+](=O)[O-])c(C=O)cc1OC.
What is the InChIKey of ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate?
The InChIKey is FXOLMBKYQOCGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6.C2H6/c1-16-9-3-6(5-12)8(11(14)15)4-7(9)10(13)17-2;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate?
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate has a molecular weight of 269.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 145020183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).