1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea

C13H16Cl2N2O — CID 108911530

IUPAC1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCC(C)(C)/C=C/NC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O/c1-13(2,3)7-8-16-12(18)17-11-9(14)5-4-6-10(11)15/h4-8H,1-3H3,(H2,16,17,18)/b8-7+
InChIKeyWBBWJRLKKIIRQT-BQYQJAHWSA-N
MW287.19 g/mol
LogP4.67
Rot. Bonds2

About 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea

1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea (PubChem CID 108911530) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
PubChem CID108911530
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCC(C)(C)/C=C/NC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O/c1-13(2,3)7-8-16-12(18)17-11-9(14)5-4-6-10(11)15/h4-8H,1-3H3,(H2,16,17,18)/b8-7+
InChIKeyWBBWJRLKKIIRQT-BQYQJAHWSA-N
XLogP4.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-diethylphenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911333
1-(2,6-dichlorophenyl)-3-methylurea
CID 3018146
1-[(E)-3,3-dimethylbut-1-enyl]-3-naphthalen-1-ylurea
CID 108911459
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577
1-(4-acetylphenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911352
1-[(E)-3,3-dimethylbut-1-enyl]-3-naphthalen-2-ylurea
CID 108911462
2-cyano-N-(2,6-dichlorophenyl)-2-methylpropanamide
CID 55208118
N,N'-bis(2,6-dichlorophenyl)pentanediamide
CID 1291740
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
1-(2,6-dichlorophenyl)-3-(2-methylphenyl)urea
CID 44721842
N-(2,6-dichlorophenyl)-3-(prop-2-enylamino)propanamide
CID 109012161

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea (CID 108911530) is 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea is CC(C)(C)/C=C/NC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The InChIKey is WBBWJRLKKIIRQT-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-13(2,3)7-8-16-12(18)17-11-9(14)5-4-6-10(11)15/h4-8H,1-3H3,(H2,16,17,18)/b8-7+.
What are the key properties of 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea has a molecular weight of 287.19 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108911530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).