N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide

C10H9ClN2O2 — CID 115172032

IUPACN-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide
SMILESCOc1ccc(N(C)C(=O)C#N)c(Cl)c1
InChIInChI=1S/C10H9ClN2O2/c1-13(10(14)6-12)9-4-3-7(15-2)5-8(9)11/h3-5H,1-2H3
InChIKeyWOPBVKZIRWEFTR-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.83
Rot. Bonds2

About N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide

N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide (PubChem CID 115172032) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide.

Molecular Properties

Compound NameN-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide
PubChem CID115172032
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC NameN-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide
SMILESCOc1ccc(N(C)C(=O)C#N)c(Cl)c1
InChIInChI=1S/C10H9ClN2O2/c1-13(10(14)6-12)9-4-3-7(15-2)5-8(9)11/h3-5H,1-2H3
InChIKeyWOPBVKZIRWEFTR-UHFFFAOYSA-N
XLogP1.83
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.83
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

1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
CID 115171966
1-cyano-N-(2,5-dichloro-4-methoxyphenyl)-N-methylformamide
CID 115172025
N-(2-chloro-4-methoxyphenyl)-2-(ethylamino)-N-methylacetamide
CID 115157803
1-cyano-N-(2-methoxy-5-methylphenyl)-N-methylformamide
CID 115171963
2-chloro-N-ethyl-4-methoxy-N-methylaniline
CID 115259322
2-chloro-4-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258388
N-(2-chloro-5-methoxyphenyl)-3-oxo-N-(3-oxobutanoyl)butanamide
CID 23342599
1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245166
2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-N-(2-chloro-4-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131795
2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
CID 95623653

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide?
The IUPAC name of N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide (CID 115172032) is N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide.
What is the SMILES notation for N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide?
The canonical SMILES for N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide is COc1ccc(N(C)C(=O)C#N)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide?
The InChIKey is WOPBVKZIRWEFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-13(10(14)6-12)9-4-3-7(15-2)5-8(9)11/h3-5H,1-2H3.
What are the key properties of N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide?
N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide has a molecular weight of 224.65 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide is sourced from PubChem (CID 115172032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).