1-cyano-3-(2,4-dichlorophenyl)-1-methylurea

C9H7Cl2N3O — CID 134097598

IUPAC1-cyano-3-(2,4-dichlorophenyl)-1-methylurea
SMILESCN(C#N)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N3O/c1-14(5-12)9(15)13-8-3-2-6(10)4-7(8)11/h2-4H,1H3,(H,13,15)
InChIKeyURNBPMRDWWOHEK-UHFFFAOYSA-N
MW244.08 g/mol
LogP2.94
Rot. Bonds1

About 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea

1-cyano-3-(2,4-dichlorophenyl)-1-methylurea (PubChem CID 134097598) has the molecular formula C9H7Cl2N3O and a molecular weight of 244.08 g/mol. Its IUPAC name is 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-cyano-3-(2,4-dichlorophenyl)-1-methylurea
PubChem CID134097598
Molecular FormulaC9H7Cl2N3O
Molecular Weight244.08 g/mol
Exact Mass243.00
IUPAC Name1-cyano-3-(2,4-dichlorophenyl)-1-methylurea
SMILESCN(C#N)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N3O/c1-14(5-12)9(15)13-8-3-2-6(10)4-7(8)11/h2-4H,1H3,(H,13,15)
InChIKeyURNBPMRDWWOHEK-UHFFFAOYSA-N
XLogP2.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-1-methoxy-1-methylurea
CID 118985035
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
1-cyclohexyl-3-(2,4-dichlorophenyl)-1-methylurea
CID 4200063
3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
CID 20544601
N-(2,4-dichlorophenyl)propanamide
CID 923083
3-(2,4-dichlorophenyl)-1-ethyl-1-phenylurea
CID 108991553
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
3-(2,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 5015245
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea (CID 134097598) is 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea is CN(C#N)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea?
The InChIKey is URNBPMRDWWOHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O/c1-14(5-12)9(15)13-8-3-2-6(10)4-7(8)11/h2-4H,1H3,(H,13,15).
What are the key properties of 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea?
1-cyano-3-(2,4-dichlorophenyl)-1-methylurea has a molecular weight of 244.08 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2,4-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 134097598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).