1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide

C11H12N2O3 — CID 115171966

IUPAC1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
SMILESCOc1ccc(OC)c(N(C)C(=O)C#N)c1
InChIInChI=1S/C11H12N2O3/c1-13(11(14)7-12)9-6-8(15-2)4-5-10(9)16-3/h4-6H,1-3H3
InChIKeyXBHLWUBIQKULQE-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.19
Rot. Bonds3

About 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide

1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide (PubChem CID 115171966) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide.

Molecular Properties

Compound Name1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
PubChem CID115171966
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
SMILESCOc1ccc(OC)c(N(C)C(=O)C#N)c1
InChIInChI=1S/C11H12N2O3/c1-13(11(14)7-12)9-6-8(15-2)4-5-10(9)16-3/h4-6H,1-3H3
InChIKeyXBHLWUBIQKULQE-UHFFFAOYSA-N
XLogP1.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963
1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide
CID 115172074
N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide
CID 115172032
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196
N-(2,5-dimethoxyphenyl)-N-methyl-2-sulfanylacetamide
CID 115167004
methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174206
1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide
CID 115172025
methyl 2-(2,5-dimethoxy-N-methylanilino)acetate
CID 115232741
2-(2,5-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127836
dimethyl 2,5-bis(2,5-dimethoxy-N-methylanilino)benzene-1,4-dicarboxylate
CID 21058626
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide?
The IUPAC name of 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide (CID 115171966) is 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide.
What is the SMILES notation for 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide?
The canonical SMILES for 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide is COc1ccc(OC)c(N(C)C(=O)C#N)c1.
What is the InChIKey of 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide?
The InChIKey is XBHLWUBIQKULQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-13(11(14)7-12)9-6-8(15-2)4-5-10(9)16-3/h4-6H,1-3H3.
What are the key properties of 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide?
1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide has a molecular weight of 220.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide is sourced from PubChem (CID 115171966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).