1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea

C11H20ClN3O4 — CID 4220513

IUPAC1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
SMILESCCC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1
InChIInChI=1S/C11H20ClN3O4/c1-4-11(7-18-10(2,3)19-8-11)13-9(16)15(14-17)6-5-12/h4-8H2,1-3H3,(H,13,16)
InChIKeyHOJPEYUVPHGVDI-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.85
Rot. Bonds5

About 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea

1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea (PubChem CID 4220513) has the molecular formula C11H20ClN3O4 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
PubChem CID4220513
Molecular FormulaC11H20ClN3O4
Molecular Weight293.75 g/mol
Exact Mass293.11
IUPAC Name1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
SMILESCCC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1
InChIInChI=1S/C11H20ClN3O4/c1-4-11(7-18-10(2,3)19-8-11)13-9(16)15(14-17)6-5-12/h4-8H2,1-3H3,(H,13,16)
InChIKeyHOJPEYUVPHGVDI-UHFFFAOYSA-N
XLogP1.85
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea (CID 4220513) is 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea is CCC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1.
What is the InChIKey of 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
The InChIKey is HOJPEYUVPHGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O4/c1-4-11(7-18-10(2,3)19-8-11)13-9(16)15(14-17)6-5-12/h4-8H2,1-3H3,(H,13,16).
What are the key properties of 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea has a molecular weight of 293.75 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea is sourced from PubChem (CID 4220513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).