3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea

C9H11ClN2O2 — CID 3019449

IUPAC3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(Cl)c1O
InChIInChI=1S/C9H11ClN2O2/c1-12(2)9(14)11-7-5-3-4-6(10)8(7)13/h3-5,13H,1-2H3,(H,11,14)
InChIKeyIFFCYOSBJAYENL-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.14
Rot. Bonds1

About 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea

3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea (PubChem CID 3019449) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea
PubChem CID3019449
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(Cl)c1O
InChIInChI=1S/C9H11ClN2O2/c1-12(2)9(14)11-7-5-3-4-6(10)8(7)13/h3-5,13H,1-2H3,(H,11,14)
InChIKeyIFFCYOSBJAYENL-UHFFFAOYSA-N
XLogP2.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea?
The IUPAC name of 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea (CID 3019449) is 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea?
The canonical SMILES for 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea is CN(C)C(=O)Nc1cccc(Cl)c1O.
What is the InChIKey of 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea?
The InChIKey is IFFCYOSBJAYENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-12(2)9(14)11-7-5-3-4-6(10)8(7)13/h3-5,13H,1-2H3,(H,11,14).
What are the key properties of 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea?
3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea has a molecular weight of 214.65 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxyphenyl)-1,1-dimethylurea is sourced from PubChem (CID 3019449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).