1,3-bis(2,2-dichloroethyl)-1-nitrosourea

C5H7Cl4N3O2 — CID 87170843

IUPAC1,3-bis(2,2-dichloroethyl)-1-nitrosourea
SMILESO=NN(CC(Cl)Cl)C(=O)NCC(Cl)Cl
InChIInChI=1S/C5H7Cl4N3O2/c6-3(7)1-10-5(13)12(11-14)2-4(8)9/h3-4H,1-2H2,(H,10,13)
InChIKeyDODOZGZINUEMEB-UHFFFAOYSA-N
MW282.94 g/mol
LogP2.29
Rot. Bonds5

About 1,3-bis(2,2-dichloroethyl)-1-nitrosourea

1,3-bis(2,2-dichloroethyl)-1-nitrosourea (PubChem CID 87170843) has the molecular formula C5H7Cl4N3O2 and a molecular weight of 282.94 g/mol. Its IUPAC name is 1,3-bis(2,2-dichloroethyl)-1-nitrosourea.

Molecular Properties

Compound Name1,3-bis(2,2-dichloroethyl)-1-nitrosourea
PubChem CID87170843
Molecular FormulaC5H7Cl4N3O2
Molecular Weight282.94 g/mol
Exact Mass280.93
IUPAC Name1,3-bis(2,2-dichloroethyl)-1-nitrosourea
SMILESO=NN(CC(Cl)Cl)C(=O)NCC(Cl)Cl
InChIInChI=1S/C5H7Cl4N3O2/c6-3(7)1-10-5(13)12(11-14)2-4(8)9/h3-4H,1-2H2,(H,10,13)
InChIKeyDODOZGZINUEMEB-UHFFFAOYSA-N
XLogP2.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.94
LogP ≤ 52.29
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

3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea
CID 162642673
1-methyl-3-(2-methylpropyl)-1-nitrosourea
CID 119097965
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
1-(1-chloroethyl)-1-nitroso-3-(2-sulfanylethyl)urea
CID 88655222
3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
CID 87233521
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
1-(2-chloroethyl)-3-[2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyethyl]-1-nitrosourea
CID 14585715
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylpentanamide
CID 13361545
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea
CID 172967542

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2-dichloroethyl)-1-nitrosourea?
The IUPAC name of 1,3-bis(2,2-dichloroethyl)-1-nitrosourea (CID 87170843) is 1,3-bis(2,2-dichloroethyl)-1-nitrosourea.
What is the SMILES notation for 1,3-bis(2,2-dichloroethyl)-1-nitrosourea?
The canonical SMILES for 1,3-bis(2,2-dichloroethyl)-1-nitrosourea is O=NN(CC(Cl)Cl)C(=O)NCC(Cl)Cl.
What is the InChIKey of 1,3-bis(2,2-dichloroethyl)-1-nitrosourea?
The InChIKey is DODOZGZINUEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl4N3O2/c6-3(7)1-10-5(13)12(11-14)2-4(8)9/h3-4H,1-2H2,(H,10,13).
What are the key properties of 1,3-bis(2,2-dichloroethyl)-1-nitrosourea?
1,3-bis(2,2-dichloroethyl)-1-nitrosourea has a molecular weight of 282.94 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2-dichloroethyl)-1-nitrosourea is sourced from PubChem (CID 87170843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).