1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide

C10H8Cl2N2O2 — CID 115172025

IUPAC1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide
SMILESCOc1cc(Cl)c(N(C)C(=O)C#N)cc1Cl
InChIInChI=1S/C10H8Cl2N2O2/c1-14(10(15)5-13)8-3-7(12)9(16-2)4-6(8)11/h3-4H,1-2H3
InChIKeyCPLAZERUMAXVGE-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.49
Rot. Bonds2

About 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide

1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide (PubChem CID 115172025) has the molecular formula C10H8Cl2N2O2 and a molecular weight of 259.09 g/mol. Its IUPAC name is 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide.

Molecular Properties

Compound Name1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide
PubChem CID115172025
Molecular FormulaC10H8Cl2N2O2
Molecular Weight259.09 g/mol
Exact Mass258.00
IUPAC Name1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide
SMILESCOc1cc(Cl)c(N(C)C(=O)C#N)cc1Cl
InChIInChI=1S/C10H8Cl2N2O2/c1-14(10(15)5-13)8-3-7(12)9(16-2)4-6(8)11/h3-4H,1-2H3
InChIKeyCPLAZERUMAXVGE-UHFFFAOYSA-N
XLogP2.49
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide
CID 115172032
1-cyano-N-methyl-N-(2,4,5-trimethoxyphenyl)formamide
CID 115172074
1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
CID 115171966
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 75482847
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
(5-chloro-2,4-dimethoxyphenyl) cyanate
CID 138585802
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide?
The IUPAC name of 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide (CID 115172025) is 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide.
What is the SMILES notation for 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide?
The canonical SMILES for 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide is COc1cc(Cl)c(N(C)C(=O)C#N)cc1Cl.
What is the InChIKey of 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide?
The InChIKey is CPLAZERUMAXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O2/c1-14(10(15)5-13)8-3-7(12)9(16-2)4-6(8)11/h3-4H,1-2H3.
What are the key properties of 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide?
1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide has a molecular weight of 259.09 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide is sourced from PubChem (CID 115172025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).