1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea

C5H9Cl2N3O2 — CID 162642673

IUPAC1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea
SMILES[2H]C([2H])(Cl)C([2H])([2H])NC(=O)N(N=O)C([2H])([2H])C([2H])([2H])Cl
InChIInChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/i1D2,2D2,3D2,4D2
InChIKeyDLGOEMSEDOSKAD-SVYQBANQSA-N
MW222.10 g/mol
LogP1.16
Rot. Bonds5

About 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea

1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea (PubChem CID 162642673) has the molecular formula C5H9Cl2N3O2 and a molecular weight of 222.10 g/mol. Its IUPAC name is 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea.

Molecular Properties

Compound Name1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea
PubChem CID162642673
Molecular FormulaC5H9Cl2N3O2
Molecular Weight222.10 g/mol
Exact Mass221.06
IUPAC Name1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea
SMILES[2H]C([2H])(Cl)C([2H])([2H])NC(=O)N(N=O)C([2H])([2H])C([2H])([2H])Cl
InChIInChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/i1D2,2D2,3D2,4D2
InChIKeyDLGOEMSEDOSKAD-SVYQBANQSA-N
XLogP1.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.10
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea
CID 169436775
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
1,3-bis(2,2-dichloroethyl)-1-nitrosourea
CID 87170843
3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
CID 87233521
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680047
1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea
CID 88684492
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
CID 23621334
1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea
CID 20502285

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea?
The IUPAC name of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea (CID 162642673) is 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea.
What is the SMILES notation for 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea?
The canonical SMILES for 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea is [2H]C([2H])(Cl)C([2H])([2H])NC(=O)N(N=O)C([2H])([2H])C([2H])([2H])Cl.
What is the InChIKey of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea?
The InChIKey is DLGOEMSEDOSKAD-SVYQBANQSA-N. The full InChI is InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/i1D2,2D2,3D2,4D2.
What are the key properties of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea?
1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea has a molecular weight of 222.10 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea is sourced from PubChem (CID 162642673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).