1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea

C9H4Cl6N2O — CID 2776833

IUPAC1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea
SMILESO=C(NC(Cl)=C(Cl)Cl)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H4Cl6N2O/c10-3-1-4(11)6(5(12)2-3)16-9(18)17-8(15)7(13)14/h1-2H,(H2,16,17,18)
InChIKeyUOBXMCOARHIKJW-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.61
Rot. Bonds2

About 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea

1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea (PubChem CID 2776833) has the molecular formula C9H4Cl6N2O and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea.

Molecular Properties

Compound Name1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea
PubChem CID2776833
Molecular FormulaC9H4Cl6N2O
Molecular Weight368.86 g/mol
Exact Mass365.85
IUPAC Name1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea
SMILESO=C(NC(Cl)=C(Cl)Cl)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H4Cl6N2O/c10-3-1-4(11)6(5(12)2-3)16-9(18)17-8(15)7(13)14/h1-2H,(H2,16,17,18)
InChIKeyUOBXMCOARHIKJW-UHFFFAOYSA-N
XLogP5.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-(2,4,6-trichlorophenyl)urea
CID 116654082
1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67521970
3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide
CID 130700613
2-[2-hydroxyethyl(methyl)amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 60683836
2-[carboxymethyl-[(2,4,6-trichlorophenyl)carbamoyl]amino]acetic acid
CID 63646935
1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034929
methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate
CID 112683063
2-chloro-N-[(2,6-dichloro-4-fluorophenyl)carbamoyl]acetamide
CID 83079339
2-propan-2-yloxy-N-(2,4,6-trichlorophenyl)acetamide
CID 112604411
3-chloro-2,2-dimethyl-N-(2,4,6-trichlorophenyl)propanamide
CID 63679954
2,6-dichloro-N-(2,4,6-trichlorophenyl)pyridine-4-carboxamide
CID 43343719
2-chloro-3,3,3-trifluoro-N-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)propanamide
CID 71672617

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea?
The IUPAC name of 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea (CID 2776833) is 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea.
What is the SMILES notation for 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea?
The canonical SMILES for 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea is O=C(NC(Cl)=C(Cl)Cl)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea?
The InChIKey is UOBXMCOARHIKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl6N2O/c10-3-1-4(11)6(5(12)2-3)16-9(18)17-8(15)7(13)14/h1-2H,(H2,16,17,18).
What are the key properties of 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea?
1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea has a molecular weight of 368.86 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea is sourced from PubChem (CID 2776833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).