1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea

C12H26ClN3O2Si — CID 71334036

IUPAC1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
SMILESCC[Si](CC)(CC)CCCNC(=O)N(CCCl)N=O
InChIInChI=1S/C12H26ClN3O2Si/c1-4-19(5-2,6-3)11-7-9-14-12(17)16(15-18)10-8-13/h4-11H2,1-3H3,(H,14,17)
InChIKeyMLOPJEJWRXFSHD-UHFFFAOYSA-N
MW307.90 g/mol
LogP3.82
Rot. Bonds10

About 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea

1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea (PubChem CID 71334036) has the molecular formula C12H26ClN3O2Si and a molecular weight of 307.90 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
PubChem CID71334036
Molecular FormulaC12H26ClN3O2Si
Molecular Weight307.90 g/mol
Exact Mass307.15
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
SMILESCC[Si](CC)(CC)CCCNC(=O)N(CCCl)N=O
InChIInChI=1S/C12H26ClN3O2Si/c1-4-19(5-2,6-3)11-7-9-14-12(17)16(15-18)10-8-13/h4-11H2,1-3H3,(H,14,17)
InChIKeyMLOPJEJWRXFSHD-UHFFFAOYSA-N
XLogP3.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
CID 3052551
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 19391839
3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
CID 87233521
1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
CID 14374013
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylpentanamide
CID 13361545
acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
CID 23621334
1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride
CID 21483611
1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea
CID 20502285

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea (CID 71334036) is 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea is CC[Si](CC)(CC)CCCNC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea?
The InChIKey is MLOPJEJWRXFSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClN3O2Si/c1-4-19(5-2,6-3)11-7-9-14-12(17)16(15-18)10-8-13/h4-11H2,1-3H3,(H,14,17).
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea?
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea has a molecular weight of 307.90 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea is sourced from PubChem (CID 71334036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).