(4-bromophenyl)methylurea

C8H9BrN2O — CID 10609435

IUPAC(4-bromophenyl)methylurea
SMILESNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKeyKRIYTWJTSHAKTF-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.62
Rot. Bonds2

About (4-bromophenyl)methylurea

(4-bromophenyl)methylurea (PubChem CID 10609435) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is (4-bromophenyl)methylurea.

Molecular Properties

Compound Name(4-bromophenyl)methylurea
PubChem CID10609435
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name(4-bromophenyl)methylurea
SMILESNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKeyKRIYTWJTSHAKTF-UHFFFAOYSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methylurea?
The IUPAC name of (4-bromophenyl)methylurea (CID 10609435) is (4-bromophenyl)methylurea.
What is the SMILES notation for (4-bromophenyl)methylurea?
The canonical SMILES for (4-bromophenyl)methylurea is NC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methylurea?
The InChIKey is KRIYTWJTSHAKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12).
What are the key properties of (4-bromophenyl)methylurea?
(4-bromophenyl)methylurea has a molecular weight of 229.08 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methylurea is sourced from PubChem (CID 10609435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).