3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea

C9H11ClN2O — CID 76974695

IUPAC3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])N(C(=O)Nc1ccc(Cl)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/i1D3,2D3
InChIKeyBMLIZLVNXIYGCK-WFGJKAKNSA-N
MW204.69 g/mol
LogP2.43
Rot. Bonds3

About 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea

3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea (PubChem CID 76974695) has the molecular formula C9H11ClN2O and a molecular weight of 204.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea
PubChem CID76974695
Molecular FormulaC9H11ClN2O
Molecular Weight204.69 g/mol
Exact Mass204.09
IUPAC Name3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])N(C(=O)Nc1ccc(Cl)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/i1D3,2D3
InChIKeyBMLIZLVNXIYGCK-WFGJKAKNSA-N
XLogP2.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.69
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea (CID 76974695) is 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea is [2H]C([2H])([2H])N(C(=O)Nc1ccc(Cl)cc1)C([2H])([2H])[2H].
What is the InChIKey of 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea?
The InChIKey is BMLIZLVNXIYGCK-WFGJKAKNSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/i1D3,2D3.
What are the key properties of 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea?
3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea has a molecular weight of 204.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-bis(trideuteriomethyl)urea is sourced from PubChem (CID 76974695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).