1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide

C12H14N2O3 — CID 115172240

IUPAC1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide
SMILESCOc1cc(C)c(CNC(=O)C#N)c(OC)c1
InChIInChI=1S/C12H14N2O3/c1-8-4-9(16-2)5-11(17-3)10(8)7-14-12(15)6-13/h4-5H,7H2,1-3H3,(H,14,15)
InChIKeyVYMMHKORBWSDJC-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.15
Rot. Bonds4

About 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide

1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide (PubChem CID 115172240) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide
PubChem CID115172240
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide
SMILESCOc1cc(C)c(CNC(=O)C#N)c(OC)c1
InChIInChI=1S/C12H14N2O3/c1-8-4-9(16-2)5-11(17-3)10(8)7-14-12(15)6-13/h4-5H,7H2,1-3H3,(H,14,15)
InChIKeyVYMMHKORBWSDJC-UHFFFAOYSA-N
XLogP1.15
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]propanamide
CID 115173817
N-[(2,4-dimethoxy-6-methylphenyl)methyl]carbamoyl chloride
CID 115194702
1-cyano-N-[(4,5-dimethoxy-2-methylphenyl)methyl]formamide
CID 115172196
2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
CID 115130211
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
(2-hydroxy-4,6-dimethoxyphenyl)methylcarbamic acid
CID 172824668
1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
CID 115172248
(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid
CID 115237156
2-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]-N-methylacetamide
CID 115173226
methyl 3-(2,4-dimethoxy-6-methylphenyl)-2,2-dimethylpropanoate
CID 116927600
N-[(4-cyano-2,6-dimethylphenyl)methyl]-3,5-dimethoxypyridine-2-carboxamide
CID 138491581
5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116927802

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide?
The IUPAC name of 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide (CID 115172240) is 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide.
What is the SMILES notation for 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide?
The canonical SMILES for 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide is COc1cc(C)c(CNC(=O)C#N)c(OC)c1.
What is the InChIKey of 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide?
The InChIKey is VYMMHKORBWSDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-4-9(16-2)5-11(17-3)10(8)7-14-12(15)6-13/h4-5H,7H2,1-3H3,(H,14,15).
What are the key properties of 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide?
1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide has a molecular weight of 234.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide is sourced from PubChem (CID 115172240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).