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

C9H16ClN3O4 — CID 10106934

IUPAC1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
SMILESCC1(C)OCC(NC(=O)N(CCCl)N=O)CO1
InChIInChI=1S/C9H16ClN3O4/c1-9(2)16-5-7(6-17-9)11-8(14)13(12-15)4-3-10/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyTVSHIWRGZFHMMG-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.07
Rot. Bonds4

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

1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea (PubChem CID 10106934) has the molecular formula C9H16ClN3O4 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
PubChem CID10106934
Molecular FormulaC9H16ClN3O4
Molecular Weight265.70 g/mol
Exact Mass265.08
IUPAC Name1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea
SMILESCC1(C)OCC(NC(=O)N(CCCl)N=O)CO1
InChIInChI=1S/C9H16ClN3O4/c1-9(2)16-5-7(6-17-9)11-8(14)13(12-15)4-3-10/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyTVSHIWRGZFHMMG-UHFFFAOYSA-N
XLogP1.07
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.07
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-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea (CID 10106934) is 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea is CC1(C)OCC(NC(=O)N(CCCl)N=O)CO1.
What is the InChIKey of 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
The InChIKey is TVSHIWRGZFHMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O4/c1-9(2)16-5-7(6-17-9)11-8(14)13(12-15)4-3-10/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea?
1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea has a molecular weight of 265.70 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2,2-dimethyl-1,3-dioxan-5-yl)-1-nitrosourea is sourced from PubChem (CID 10106934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).