[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea

C10H13BrN2O3 — CID 171860379

IUPAC[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
SMILESNC(=O)Nc1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C10H13BrN2O3/c11-5-8(14)9(15)6-1-3-7(4-2-6)13-10(12)16/h1-4,8-9,14-15H,5H2,(H3,12,13,16)
InChIKeyXCZYNLYDBGDIGB-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.97
Rot. Bonds4

About [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea

[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea (PubChem CID 171860379) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea.

Molecular Properties

Compound Name[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
PubChem CID171860379
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
SMILESNC(=O)Nc1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C10H13BrN2O3/c11-5-8(14)9(15)6-1-3-7(4-2-6)13-10(12)16/h1-4,8-9,14-15H,5H2,(H3,12,13,16)
InChIKeyXCZYNLYDBGDIGB-UHFFFAOYSA-N
XLogP0.97
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
CID 171897779
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
2-bromo-N-[4-(carbamoylamino)phenyl]acetamide
CID 63680454
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
CID 171878043
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
CID 107903500
5-(3-bromo-1,2-dihydroxypropyl)-2-hydroxybenzamide
CID 171860447
(4-bromophenyl)urea
CID 16074

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea?
The IUPAC name of [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea (CID 171860379) is [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea.
What is the SMILES notation for [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea?
The canonical SMILES for [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea is NC(=O)Nc1ccc(C(O)C(O)CBr)cc1.
What is the InChIKey of [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea?
The InChIKey is XCZYNLYDBGDIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c11-5-8(14)9(15)6-1-3-7(4-2-6)13-10(12)16/h1-4,8-9,14-15H,5H2,(H3,12,13,16).
What are the key properties of [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea?
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea has a molecular weight of 289.13 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea is sourced from PubChem (CID 171860379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).