1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea

C16H14BrClN2O — CID 108905021

IUPAC1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea
SMILESCc1ccc(Cl)cc1NC(=O)N/C=C/c1ccccc1Br
InChIInChI=1S/C16H14BrClN2O/c1-11-6-7-13(18)10-15(11)20-16(21)19-9-8-12-4-2-3-5-14(12)17/h2-10H,1H3,(H2,19,20,21)/b9-8+
InChIKeyDAOYIKSLFUVUHS-CMDGGOBGSA-N
MW365.66 g/mol
LogP5.20
Rot. Bonds3

About 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea

1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea (PubChem CID 108905021) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea
PubChem CID108905021
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea
SMILESCc1ccc(Cl)cc1NC(=O)N/C=C/c1ccccc1Br
InChIInChI=1S/C16H14BrClN2O/c1-11-6-7-13(18)10-15(11)20-16(21)19-9-8-12-4-2-3-5-14(12)17/h2-10H,1H3,(H2,19,20,21)/b9-8+
InChIKeyDAOYIKSLFUVUHS-CMDGGOBGSA-N
XLogP5.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea (CID 108905021) is 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea is Cc1ccc(Cl)cc1NC(=O)N/C=C/c1ccccc1Br.
What is the InChIKey of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea?
The InChIKey is DAOYIKSLFUVUHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c1-11-6-7-13(18)10-15(11)20-16(21)19-9-8-12-4-2-3-5-14(12)17/h2-10H,1H3,(H2,19,20,21)/b9-8+.
What are the key properties of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea?
1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea has a molecular weight of 365.66 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-bromophenyl)ethenyl]-3-(5-chloro-2-methylphenyl)urea is sourced from PubChem (CID 108905021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).