1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea

C10H18ClN3O4 — CID 14944802

IUPAC1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea
SMILESCC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1
InChIInChI=1S/C10H18ClN3O4/c1-9(2)17-6-10(3,7-18-9)12-8(15)14(13-16)5-4-11/h4-7H2,1-3H3,(H,12,15)
InChIKeyIQBJKRXINJUAIW-UHFFFAOYSA-N
MW279.72 g/mol
LogP1.46
Rot. Bonds4

About 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea

1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea (PubChem CID 14944802) has the molecular formula C10H18ClN3O4 and a molecular weight of 279.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea
PubChem CID14944802
Molecular FormulaC10H18ClN3O4
Molecular Weight279.72 g/mol
Exact Mass279.10
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea
SMILESCC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1
InChIInChI=1S/C10H18ClN3O4/c1-9(2)17-6-10(3,7-18-9)12-8(15)14(13-16)5-4-11/h4-7H2,1-3H3,(H,12,15)
InChIKeyIQBJKRXINJUAIW-UHFFFAOYSA-N
XLogP1.46
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 51.46
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)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea (CID 14944802) is 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea is CC1(NC(=O)N(CCCl)N=O)COC(C)(C)OC1.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea?
The InChIKey is IQBJKRXINJUAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O4/c1-9(2)17-6-10(3,7-18-9)12-8(15)14(13-16)5-4-11/h4-7H2,1-3H3,(H,12,15).
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea?
1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea has a molecular weight of 279.72 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-(2,2,5-trimethyl-1,3-dioxan-5-yl)urea is sourced from PubChem (CID 14944802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).