1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

C9H16ClN3O2 — CID 3950

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IUPAC1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NC1CCCCC1
InChIInChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKeyGQYIWUVLTXOXAJ-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.25
Rot. Bonds4

About 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (PubChem CID 3950) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea
PubChem CID3950
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC Name1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NC1CCCCC1
InChIInChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKeyGQYIWUVLTXOXAJ-UHFFFAOYSA-N
XLogP2.25
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.25
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

Semustine
CID 5198
N'-Cyclohexyl-N-(2-fluoroethyl)-N-nitrosourea
CID 83807
Urea, N-(2-chloroethyl)-N'-(3-methylcyclohexyl)-N-nitroso-
CID 98253
Urea, 1,1'-hexamethylenebis(3-(2-chloroethyl)-3-nitroso-
CID 148901
Urea, 1-(2-chloroethyl)-3-(4-ethylcyclohexyl)-1-nitroso-
CID 208788
1-(2-Chloroethyl)-3-cyclohexylurea
CID 255112
Urea, 1,4-cyclohexylenebis(3-(2-chloroethyl)-3-nitroso-, (Z)-
CID 83805
Urea, N-(2-chloroethyl)-N'-cyclopentyl-N-nitroso-
CID 83808
Urea, N-(2-chloroethyl)-N'-cyclododecyl-N-nitroso-
CID 83809
Urea, 1-(4-bromocyclohexyl)-3-(2-chloroethyl)-3-nitroso-
CID 99454
Urea, 1,1'-pentamethylenebis(3-(2-chloroethyl)-3-nitroso-
CID 148900
N-(2-Chloroethyl)-N'-heptan-2-yl-N-nitrosocarbamimidic acid
CID 311786

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (CID 3950) is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea is O=NN(CCCl)C(=O)NC1CCCCC1.
What is the InChIKey of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea?
The InChIKey is GQYIWUVLTXOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14).
What are the key properties of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea?
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea has a molecular weight of 233.70 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea is sourced from PubChem (CID 3950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).