N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide

C11H10ClN3O3 — CID 107621880

IUPACN'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
SMILESCOc1cc(NC(=O)C(=O)NCC#N)ccc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-18-9-6-7(2-3-8(9)12)15-11(17)10(16)14-5-4-13/h2-3,6H,5H2,1H3,(H,14,16)(H,15,17)
InChIKeyRIJQSPAQQWZVHQ-UHFFFAOYSA-N
MW267.67 g/mol
LogP0.93
Rot. Bonds3

About N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide

N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide (PubChem CID 107621880) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide.

Molecular Properties

Compound NameN'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
PubChem CID107621880
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC NameN'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
SMILESCOc1cc(NC(=O)C(=O)NCC#N)ccc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-18-9-6-7(2-3-8(9)12)15-11(17)10(16)14-5-4-13/h2-3,6H,5H2,1H3,(H,14,16)(H,15,17)
InChIKeyRIJQSPAQQWZVHQ-UHFFFAOYSA-N
XLogP0.93
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
N-(4-chloro-3-methoxyphenyl)-2-hydrazinyl-2-oxoacetamide
CID 107622734
N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934
2-chloroacetyl chloride;2-chloro-N-(4-chloro-3-methoxyphenyl)acetamide
CID 143179500
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CID 3854691
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
N-[[4-chloro-3-(fluoromethyl)phenyl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 118494419
N-(4-chloro-3-methoxyphenyl)-5-hydroxypentanamide
CID 107623363
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
N-(2-aminoethyl)-N'-(3,4-dimethoxyphenyl)oxamide
CID 43315993

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide?
The IUPAC name of N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide (CID 107621880) is N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide.
What is the SMILES notation for N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide?
The canonical SMILES for N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide is COc1cc(NC(=O)C(=O)NCC#N)ccc1Cl.
What is the InChIKey of N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide?
The InChIKey is RIJQSPAQQWZVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-18-9-6-7(2-3-8(9)12)15-11(17)10(16)14-5-4-13/h2-3,6H,5H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide?
N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide has a molecular weight of 267.67 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide is sourced from PubChem (CID 107621880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).