1,3-bis(2,6-dibromo-4-chlorophenyl)urea

C13H6Br4Cl2N2O — CID 3259704

IUPAC1,3-bis(2,6-dibromo-4-chlorophenyl)urea
SMILESO=C(Nc1c(Br)cc(Cl)cc1Br)Nc1c(Br)cc(Cl)cc1Br
InChIInChI=1S/C13H6Br4Cl2N2O/c14-7-1-5(18)2-8(15)11(7)20-13(22)21-12-9(16)3-6(19)4-10(12)17/h1-4H,(H2,20,21,22)
InChIKeyVPBWONANWJLUCE-UHFFFAOYSA-N
MW596.73 g/mol
LogP7.69
Rot. Bonds2

About 1,3-bis(2,6-dibromo-4-chlorophenyl)urea

1,3-bis(2,6-dibromo-4-chlorophenyl)urea (PubChem CID 3259704) has the molecular formula C13H6Br4Cl2N2O and a molecular weight of 596.73 g/mol. Its IUPAC name is 1,3-bis(2,6-dibromo-4-chlorophenyl)urea.

Molecular Properties

Compound Name1,3-bis(2,6-dibromo-4-chlorophenyl)urea
PubChem CID3259704
Molecular FormulaC13H6Br4Cl2N2O
Molecular Weight596.73 g/mol
Exact Mass591.66
IUPAC Name1,3-bis(2,6-dibromo-4-chlorophenyl)urea
SMILESO=C(Nc1c(Br)cc(Cl)cc1Br)Nc1c(Br)cc(Cl)cc1Br
InChIInChI=1S/C13H6Br4Cl2N2O/c14-7-1-5(18)2-8(15)11(7)20-13(22)21-12-9(16)3-6(19)4-10(12)17/h1-4H,(H2,20,21,22)
InChIKeyVPBWONANWJLUCE-UHFFFAOYSA-N
XLogP7.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-(2,6-dibromo-4-chlorophenyl)prop-2-enamide
CID 131059733
5-amino-N-(2,6-dibromo-4-chlorophenyl)pentanamide
CID 114209129
N,N'-bis(2,4,6-tribromophenyl)oxamide
CID 89438715
3-bromo-5-chloro-N-(2,4,6-tribromophenyl)benzamide
CID 107951551
N-(2,6-dibromo-4-chlorophenyl)furan-2-carboxamide
CID 4192583
2-(butan-2-ylamino)-N-(2,6-dibromo-4-chlorophenyl)acetamide
CID 114209116
2-amino-N-(2,6-dibromo-4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 114209117
1-(3,5-dibromophenyl)-3-(3,5-dichlorophenyl)urea
CID 175721758
1-(3-bromo-5-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 172725439
N-(2-bromo-4-chloro-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 166517759
N-(2,6-dibromo-4-chlorophenyl)-2-pyrrolidin-2-ylacetamide
CID 114209112
3-bromo-5-chloro-N,N-dimethyl-2-(methylamino)benzamide
CID 155666927

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dibromo-4-chlorophenyl)urea?
The IUPAC name of 1,3-bis(2,6-dibromo-4-chlorophenyl)urea (CID 3259704) is 1,3-bis(2,6-dibromo-4-chlorophenyl)urea.
What is the SMILES notation for 1,3-bis(2,6-dibromo-4-chlorophenyl)urea?
The canonical SMILES for 1,3-bis(2,6-dibromo-4-chlorophenyl)urea is O=C(Nc1c(Br)cc(Cl)cc1Br)Nc1c(Br)cc(Cl)cc1Br.
What is the InChIKey of 1,3-bis(2,6-dibromo-4-chlorophenyl)urea?
The InChIKey is VPBWONANWJLUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br4Cl2N2O/c14-7-1-5(18)2-8(15)11(7)20-13(22)21-12-9(16)3-6(19)4-10(12)17/h1-4H,(H2,20,21,22).
What are the key properties of 1,3-bis(2,6-dibromo-4-chlorophenyl)urea?
1,3-bis(2,6-dibromo-4-chlorophenyl)urea has a molecular weight of 596.73 g/mol, XLogP of 7.69, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dibromo-4-chlorophenyl)urea is sourced from PubChem (CID 3259704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).