methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate

C17H13Cl2N3O3 — CID 54298244

IUPACmethyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate
SMILESCNC(=O)N=C(OC)c1cc(Oc2ccc(Cl)cc2Cl)ccc1C#N
InChIInChI=1S/C17H13Cl2N3O3/c1-21-17(23)22-16(24-2)13-8-12(5-3-10(13)9-20)25-15-6-4-11(18)7-14(15)19/h3-8H,1-2H3,(H,21,23)
InChIKeySCHLOZNQFHYIDJ-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.39
Rot. Bonds3

About methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate

methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate (PubChem CID 54298244) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate
PubChem CID54298244
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Namemethyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate
SMILESCNC(=O)N=C(OC)c1cc(Oc2ccc(Cl)cc2Cl)ccc1C#N
InChIInChI=1S/C17H13Cl2N3O3/c1-21-17(23)22-16(24-2)13-8-12(5-3-10(13)9-20)25-15-6-4-11(18)7-14(15)19/h3-8H,1-2H3,(H,21,23)
InChIKeySCHLOZNQFHYIDJ-UHFFFAOYSA-N
XLogP4.39
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
CID 70440781
methyl 5-(2,4-dichlorophenoxy)-2-methylbenzoate
CID 20648456
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 67406853
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
CID 12893344
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
4-(4-chloro-2-cyanophenoxy)benzamide
CID 62493065
methyl (1Z)-N-[[3,5-dichloro-4-(3-chloro-4-cyanophenoxy)phenyl]carbamoyl]-2,6-difluorobenzenecarboximidate
CID 20520265
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate?
The IUPAC name of methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate (CID 54298244) is methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate.
What is the SMILES notation for methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate?
The canonical SMILES for methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate is CNC(=O)N=C(OC)c1cc(Oc2ccc(Cl)cc2Cl)ccc1C#N.
What is the InChIKey of methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate?
The InChIKey is SCHLOZNQFHYIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c1-21-17(23)22-16(24-2)13-8-12(5-3-10(13)9-20)25-15-6-4-11(18)7-14(15)19/h3-8H,1-2H3,(H,21,23).
What are the key properties of methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate?
methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate has a molecular weight of 378.22 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate is sourced from PubChem (CID 54298244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).