3-cyano-2-formyl-4-methoxybenzamide

C10H8N2O3 — CID 171013101

IUPAC3-cyano-2-formyl-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(C=O)c1C#N
InChIInChI=1S/C10H8N2O3/c1-15-9-3-2-6(10(12)14)8(5-13)7(9)4-11/h2-3,5H,1H3,(H2,12,14)
InChIKeyAYOIABOLAGBTKI-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.48
Rot. Bonds3

About 3-cyano-2-formyl-4-methoxybenzamide

3-cyano-2-formyl-4-methoxybenzamide (PubChem CID 171013101) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-cyano-2-formyl-4-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-2-formyl-4-methoxybenzamide
PubChem CID171013101
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name3-cyano-2-formyl-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)c(C=O)c1C#N
InChIInChI=1S/C10H8N2O3/c1-15-9-3-2-6(10(12)14)8(5-13)7(9)4-11/h2-3,5H,1H3,(H2,12,14)
InChIKeyAYOIABOLAGBTKI-UHFFFAOYSA-N
XLogP0.48
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-cyano-2-formyl-6-methoxybenzamide
CID 171013227
2-cyano-5-iodo-3-methoxybenzamide
CID 171025537
methyl 3-cyano-2-formyl-4-hydroxybenzoate
CID 131610035
4,8-dimethoxynaphthalene-1,5-dicarboxamide
CID 100971321
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
2-cyano-5-formyl-4-methoxybenzamide
CID 171012907
3-cyano-2-formyl-5-methoxybenzamide
CID 171013166
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-formyl-4-methoxybenzamide?
The IUPAC name of 3-cyano-2-formyl-4-methoxybenzamide (CID 171013101) is 3-cyano-2-formyl-4-methoxybenzamide.
What is the SMILES notation for 3-cyano-2-formyl-4-methoxybenzamide?
The canonical SMILES for 3-cyano-2-formyl-4-methoxybenzamide is COc1ccc(C(N)=O)c(C=O)c1C#N.
What is the InChIKey of 3-cyano-2-formyl-4-methoxybenzamide?
The InChIKey is AYOIABOLAGBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-15-9-3-2-6(10(12)14)8(5-13)7(9)4-11/h2-3,5H,1H3,(H2,12,14).
What are the key properties of 3-cyano-2-formyl-4-methoxybenzamide?
3-cyano-2-formyl-4-methoxybenzamide has a molecular weight of 204.19 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-formyl-4-methoxybenzamide is sourced from PubChem (CID 171013101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).