1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea

C9H11ClN2O3 — CID 108895408

IUPAC1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
SMILESO=C(NCCCl)Nc1cc(O)cc(O)c1
InChIInChI=1S/C9H11ClN2O3/c10-1-2-11-9(15)12-6-3-7(13)5-8(14)4-6/h3-5,13-14H,1-2H2,(H2,11,12,15)
InChIKeyPSILNFWYXAWGDN-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.46
Rot. Bonds3

About 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea

1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea (PubChem CID 108895408) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
PubChem CID108895408
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
SMILESO=C(NCCCl)Nc1cc(O)cc(O)c1
InChIInChI=1S/C9H11ClN2O3/c10-1-2-11-9(15)12-6-3-7(13)5-8(14)4-6/h3-5,13-14H,1-2H2,(H2,11,12,15)
InChIKeyPSILNFWYXAWGDN-UHFFFAOYSA-N
XLogP1.46
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.46
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

1-(3,5-dihydroxyphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108895532
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
CID 108895385
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
1-(2-chloroethyl)-3-pyrimidin-5-ylurea
CID 14834322
1-(3,5-dihydroxyphenyl)-3-(2-methylpropyl)urea
CID 108895351
1-(3,5-dihydroxyphenyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 108895647
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
1-(2-chloroethyl)-3-(2-hydroxyphenyl)urea
CID 108871425
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(3-hydroxyphenyl)-3-(3-oxobutyl)urea
CID 108894947
1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895659

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea (CID 108895408) is 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea is O=C(NCCCl)Nc1cc(O)cc(O)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea?
The InChIKey is PSILNFWYXAWGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c10-1-2-11-9(15)12-6-3-7(13)5-8(14)4-6/h3-5,13-14H,1-2H2,(H2,11,12,15).
What are the key properties of 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea?
1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea has a molecular weight of 230.65 g/mol, XLogP of 1.46, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea is sourced from PubChem (CID 108895408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).