N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide

C11H11ClN2O — CID 82677698

IUPACN-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide
SMILESCc1ccc(Cl)c(C)c1NC(=O)CC#N
InChIInChI=1S/C11H11ClN2O/c1-7-3-4-9(12)8(2)11(7)14-10(15)5-6-13/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeySXHOUJDBKNRKLY-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.81
Rot. Bonds2

About N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide

N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide (PubChem CID 82677698) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide
PubChem CID82677698
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC NameN-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide
SMILESCc1ccc(Cl)c(C)c1NC(=O)CC#N
InChIInChI=1S/C11H11ClN2O/c1-7-3-4-9(12)8(2)11(7)14-10(15)5-6-13/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeySXHOUJDBKNRKLY-UHFFFAOYSA-N
XLogP2.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N-(2,3,4-trimethylphenyl)acetamide
CID 115172937
N-(4-chloro-3,5-dimethylphenyl)-2-cyanoacetamide
CID 168523333
2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid
CID 168522491
2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
N-(3-bromo-6-chloro-2-cyanophenyl)-2-cyanoacetamide
CID 168523742
N-(6-chloro-2-fluoro-3-methoxyphenyl)-2-cyanoacetamide
CID 168521238
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-cyano-N-(2,6-dichloro-4-cyanophenyl)acetamide
CID 168524089
2-cyano-N-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetamide
CID 168521011
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
2-cyano-N-(2,6-diethylphenyl)acetamide
CID 2380490
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide?
The IUPAC name of N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide (CID 82677698) is N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide?
The canonical SMILES for N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide is Cc1ccc(Cl)c(C)c1NC(=O)CC#N.
What is the InChIKey of N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide?
The InChIKey is SXHOUJDBKNRKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7-3-4-9(12)8(2)11(7)14-10(15)5-6-13/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide?
N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide has a molecular weight of 222.67 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide is sourced from PubChem (CID 82677698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).