1-cyano-3-(3,5-dichlorophenyl)urea

C8H5Cl2N3O — CID 107654843

IUPAC1-cyano-3-(3,5-dichlorophenyl)urea
SMILESN#CNC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H5Cl2N3O/c9-5-1-6(10)3-7(2-5)13-8(14)12-4-11/h1-3H,(H2,12,13,14)
InChIKeyVAAWKUIDFDIMHD-UHFFFAOYSA-N
MW230.05 g/mol
LogP2.60
Rot. Bonds1

About 1-cyano-3-(3,5-dichlorophenyl)urea

1-cyano-3-(3,5-dichlorophenyl)urea (PubChem CID 107654843) has the molecular formula C8H5Cl2N3O and a molecular weight of 230.05 g/mol. Its IUPAC name is 1-cyano-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-cyano-3-(3,5-dichlorophenyl)urea
PubChem CID107654843
Molecular FormulaC8H5Cl2N3O
Molecular Weight230.05 g/mol
Exact Mass228.98
IUPAC Name1-cyano-3-(3,5-dichlorophenyl)urea
SMILESN#CNC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H5Cl2N3O/c9-5-1-6(10)3-7(2-5)13-8(14)12-4-11/h1-3H,(H2,12,13,14)
InChIKeyVAAWKUIDFDIMHD-UHFFFAOYSA-N
XLogP2.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 52.60
H-Bond Donors ≤ 52
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

Diuron
CID 3120
Triclocarban
CID 7547
Monuron
CID 8800
Urea, (3,4-dichlorophenyl)-
CID 16854
Monomethyldiuron
CID 19113
4-Chlorophenylurea
CID 8796
1-(3,5-Dichlorophenyl)urea
CID 4165004
Monomethylmonuron
CID 79309
4,4'-Dichlorocarbanilide
CID 94996
N'-(3-Chlorophenyl)-N,N-dimethylurea
CID 11480
Urea, N-(3,4-dichlorophenyl)-N'-hydroxy-
CID 97463
3,3',4,4'-Tetrachlorocarbanilide
CID 95783

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-cyano-3-(3,5-dichlorophenyl)urea (CID 107654843) is 1-cyano-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-cyano-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-cyano-3-(3,5-dichlorophenyl)urea is N#CNC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-cyano-3-(3,5-dichlorophenyl)urea?
The InChIKey is VAAWKUIDFDIMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3O/c9-5-1-6(10)3-7(2-5)13-8(14)12-4-11/h1-3H,(H2,12,13,14).
What are the key properties of 1-cyano-3-(3,5-dichlorophenyl)urea?
1-cyano-3-(3,5-dichlorophenyl)urea has a molecular weight of 230.05 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 107654843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).