3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea

C10H13ClN2O2 — CID 131708683

IUPAC3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])N(C(=O)Nc1ccc(OC)c(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)/i1D3,2D3
InChIKeyDSRNRYQBBJQVCW-WFGJKAKNSA-N
MW234.72 g/mol
LogP2.44
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea

3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea (PubChem CID 131708683) has the molecular formula C10H13ClN2O2 and a molecular weight of 234.72 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea
PubChem CID131708683
Molecular FormulaC10H13ClN2O2
Molecular Weight234.72 g/mol
Exact Mass234.10
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])N(C(=O)Nc1ccc(OC)c(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)/i1D3,2D3
InChIKeyDSRNRYQBBJQVCW-WFGJKAKNSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.72
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea (CID 131708683) is 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea is [2H]C([2H])([2H])N(C(=O)Nc1ccc(OC)c(Cl)c1)C([2H])([2H])[2H].
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea?
The InChIKey is DSRNRYQBBJQVCW-WFGJKAKNSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)/i1D3,2D3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea?
3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea has a molecular weight of 234.72 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1,1-bis(trideuteriomethyl)urea is sourced from PubChem (CID 131708683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).