methyl 2-cyano-6-formyl-3-nitrobenzoate

C10H6N2O5 — CID 134647429

IUPACmethyl 2-cyano-6-formyl-3-nitrobenzoate
SMILESCOC(=O)c1c(C=O)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H6N2O5/c1-17-10(14)9-6(5-13)2-3-8(12(15)16)7(9)4-11/h2-3,5H,1H3
InChIKeyDOUNEBCYMPGOGG-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.07
Rot. Bonds3

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

methyl 2-cyano-6-formyl-3-nitrobenzoate (PubChem CID 134647429) has the molecular formula C10H6N2O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is methyl 2-cyano-6-formyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-formyl-3-nitrobenzoate
PubChem CID134647429
Molecular FormulaC10H6N2O5
Molecular Weight234.17 g/mol
Exact Mass234.03
IUPAC Namemethyl 2-cyano-6-formyl-3-nitrobenzoate
SMILESCOC(=O)c1c(C=O)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H6N2O5/c1-17-10(14)9-6(5-13)2-3-8(12(15)16)7(9)4-11/h2-3,5H,1H3
InChIKeyDOUNEBCYMPGOGG-UHFFFAOYSA-N
XLogP1.07
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.07
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-cyano-6-formyl-3-nitrobenzamide
CID 171018265
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-formyl-3-nitrobenzoate?
The IUPAC name of methyl 2-cyano-6-formyl-3-nitrobenzoate (CID 134647429) is methyl 2-cyano-6-formyl-3-nitrobenzoate.
What is the SMILES notation for methyl 2-cyano-6-formyl-3-nitrobenzoate?
The canonical SMILES for methyl 2-cyano-6-formyl-3-nitrobenzoate is COC(=O)c1c(C=O)ccc([N+](=O)[O-])c1C#N.
What is the InChIKey of methyl 2-cyano-6-formyl-3-nitrobenzoate?
The InChIKey is DOUNEBCYMPGOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5/c1-17-10(14)9-6(5-13)2-3-8(12(15)16)7(9)4-11/h2-3,5H,1H3.
What are the key properties of methyl 2-cyano-6-formyl-3-nitrobenzoate?
methyl 2-cyano-6-formyl-3-nitrobenzoate has a molecular weight of 234.17 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-formyl-3-nitrobenzoate is sourced from PubChem (CID 134647429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).