1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

C13H17ClN2O2 — CID 108914686

IUPAC1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-8(2)9(3)7-15-13(18)16-11-6-10(14)4-5-12(11)17/h4-8,17H,1-3H3,(H2,15,16,18)/b9-7+
InChIKeyLTMARQHSCZTWJS-VQHVLOKHSA-N
MW268.74 g/mol
LogP3.73
Rot. Bonds3

About 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (PubChem CID 108914686) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
PubChem CID108914686
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1cc(Cl)ccc1O)C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-8(2)9(3)7-15-13(18)16-11-6-10(14)4-5-12(11)17/h4-8,17H,1-3H3,(H2,15,16,18)/b9-7+
InChIKeyLTMARQHSCZTWJS-VQHVLOKHSA-N
XLogP3.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-3-(2-phenylethenyl)urea
CID 174580380
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one
CID 177486679
1-(5-chloro-2-hydroxyphenyl)-3-pyridin-4-ylurea
CID 108892711
1-(5-chloro-2-hydroxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886378
1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914944
3-amino-N-(5-chloro-2-hydroxyphenyl)butanamide
CID 120872763
(2S)-N-(5-chloro-2-hydroxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 837870
1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914663
(2S)-N-(5-chloro-2-hydroxyphenyl)-2-(2-methylphenoxy)propanamide
CID 837798
1-benzhydryl-3-(5-chloro-2-hydroxyphenyl)urea
CID 108867456
1-[(E)-2,3-dimethylbut-1-enyl]-3-(2-methoxy-5-methylphenyl)urea
CID 108914659

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (CID 108914686) is 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is C/C(=C\NC(=O)Nc1cc(Cl)ccc1O)C(C)C.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The InChIKey is LTMARQHSCZTWJS-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8(2)9(3)7-15-13(18)16-11-6-10(14)4-5-12(11)17/h4-8,17H,1-3H3,(H2,15,16,18)/b9-7+.
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea has a molecular weight of 268.74 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108914686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).