methyl 5-cyano-4-formyl-2-nitrobenzoate

C10H6N2O5 — CID 134647355

IUPACmethyl 5-cyano-4-formyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O5/c1-17-10(14)8-2-6(4-11)7(5-13)3-9(8)12(15)16/h2-3,5H,1H3
InChIKeyDCDAEJQZMPRUIH-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.07
Rot. Bonds3

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

methyl 5-cyano-4-formyl-2-nitrobenzoate (PubChem CID 134647355) has the molecular formula C10H6N2O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is methyl 5-cyano-4-formyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-4-formyl-2-nitrobenzoate
PubChem CID134647355
Molecular FormulaC10H6N2O5
Molecular Weight234.17 g/mol
Exact Mass234.03
IUPAC Namemethyl 5-cyano-4-formyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6N2O5/c1-17-10(14)8-2-6(4-11)7(5-13)3-9(8)12(15)16/h2-3,5H,1H3
InChIKeyDCDAEJQZMPRUIH-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'}

Analyze methyl 5-cyano-4-formyl-2-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

5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
CID 134647423
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-formyl-2-nitrobenzoate?
The IUPAC name of methyl 5-cyano-4-formyl-2-nitrobenzoate (CID 134647355) is methyl 5-cyano-4-formyl-2-nitrobenzoate.
What is the SMILES notation for methyl 5-cyano-4-formyl-2-nitrobenzoate?
The canonical SMILES for methyl 5-cyano-4-formyl-2-nitrobenzoate is COC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-cyano-4-formyl-2-nitrobenzoate?
The InChIKey is DCDAEJQZMPRUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5/c1-17-10(14)8-2-6(4-11)7(5-13)3-9(8)12(15)16/h2-3,5H,1H3.
What are the key properties of methyl 5-cyano-4-formyl-2-nitrobenzoate?
methyl 5-cyano-4-formyl-2-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 5-cyano-4-formyl-2-nitrobenzoate is sourced from PubChem (CID 134647355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).