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

C10H18ClN3O5 — CID 14944804

IUPAC1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
SMILESCC1(C)OCC(CO)(NC(=O)N(CCCl)N=O)CO1
InChIInChI=1S/C10H18ClN3O5/c1-9(2)18-6-10(5-15,7-19-9)12-8(16)14(13-17)4-3-11/h15H,3-7H2,1-2H3,(H,12,16)
InChIKeyQZARTEFVBKZXBH-UHFFFAOYSA-N
MW295.72 g/mol
LogP0.43
Rot. Bonds5

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

1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea (PubChem CID 14944804) has the molecular formula C10H18ClN3O5 and a molecular weight of 295.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
PubChem CID14944804
Molecular FormulaC10H18ClN3O5
Molecular Weight295.72 g/mol
Exact Mass295.09
IUPAC Name1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea
SMILESCC1(C)OCC(CO)(NC(=O)N(CCCl)N=O)CO1
InChIInChI=1S/C10H18ClN3O5/c1-9(2)18-6-10(5-15,7-19-9)12-8(16)14(13-17)4-3-11/h15H,3-7H2,1-2H3,(H,12,16)
InChIKeyQZARTEFVBKZXBH-UHFFFAOYSA-N
XLogP0.43
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea (CID 14944804) is 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea is CC1(C)OCC(CO)(NC(=O)N(CCCl)N=O)CO1.
What is the InChIKey of 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
The InChIKey is QZARTEFVBKZXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O5/c1-9(2)18-6-10(5-15,7-19-9)12-8(16)14(13-17)4-3-11/h15H,3-7H2,1-2H3,(H,12,16).
What are the key properties of 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea?
1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea has a molecular weight of 295.72 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-1-nitrosourea is sourced from PubChem (CID 14944804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).