1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide

C12H14N2O4 — CID 115172074

IUPAC1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide
SMILESCOc1cc(OC)c(N(C)C(=O)C#N)cc1OC
InChIInChI=1S/C12H14N2O4/c1-14(12(15)7-13)8-5-10(17-3)11(18-4)6-9(8)16-2/h5-6H,1-4H3
InChIKeyJRFMABQAEHTTAV-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.20
Rot. Bonds4

About 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide

1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide (PubChem CID 115172074) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide.

Molecular Properties

Compound Name1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide
PubChem CID115172074
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide
SMILESCOc1cc(OC)c(N(C)C(=O)C#N)cc1OC
InChIInChI=1S/C12H14N2O4/c1-14(12(15)7-13)8-5-10(17-3)11(18-4)6-9(8)16-2/h5-6H,1-4H3
InChIKeyJRFMABQAEHTTAV-UHFFFAOYSA-N
XLogP1.20
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
CID 115171966
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963
1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide
CID 115172025
1-methyl-1-(2,4,5-trimethoxyphenyl)urea
CID 115168286
N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide
CID 115172032
2-cyano-N-(2-methoxy-4,5-dimethylphenyl)-N,2-dimethylpropanamide
CID 115175020
N-(2-methoxy-4,5-dimethylphenyl)-N-methylacetamide
CID 115190996
N-(4,5-dimethoxy-2-methylphenyl)-N-methylacetamide
CID 115191032
N-(2,5-dimethoxy-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166080
N-(2,5-dimethoxy-4-methylsulfanylphenyl)-N-methylacetamide
CID 115191083
(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
CID 115169847
N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide
CID 115193445

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide?
The IUPAC name of 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide (CID 115172074) is 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide.
What is the SMILES notation for 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide?
The canonical SMILES for 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide is COc1cc(OC)c(N(C)C(=O)C#N)cc1OC.
What is the InChIKey of 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide?
The InChIKey is JRFMABQAEHTTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-14(12(15)7-13)8-5-10(17-3)11(18-4)6-9(8)16-2/h5-6H,1-4H3.
What are the key properties of 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide?
1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide has a molecular weight of 250.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide is sourced from PubChem (CID 115172074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).