5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione

C8H13Cl2N3O2 — CID 45036958

IUPAC5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(N(CCCl)CCCl)C(=O)N1
InChIInChI=1S/C8H13Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h6H,1-5H2,(H2,11,12,14,15)
InChIKeyQSSVNPRNZZOFED-UHFFFAOYSA-N
MW254.12 g/mol
LogP-0.03
Rot. Bonds5

About 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione

5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione (PubChem CID 45036958) has the molecular formula C8H13Cl2N3O2 and a molecular weight of 254.12 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione
PubChem CID45036958
Molecular FormulaC8H13Cl2N3O2
Molecular Weight254.12 g/mol
Exact Mass253.04
IUPAC Name5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(N(CCCl)CCCl)C(=O)N1
InChIInChI=1S/C8H13Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h6H,1-5H2,(H2,11,12,14,15)
InChIKeyQSSVNPRNZZOFED-UHFFFAOYSA-N
XLogP-0.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione (CID 45036958) is 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione is O=C1NCC(N(CCCl)CCCl)C(=O)N1.
What is the InChIKey of 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione?
The InChIKey is QSSVNPRNZZOFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h6H,1-5H2,(H2,11,12,14,15).
What are the key properties of 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione?
5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione has a molecular weight of 254.12 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 45036958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).