2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride

C9H16Cl3N3O3 — CID 155128725

IUPAC2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride
SMILESC[N+]([O-])(CCCl)CCCl.Cl.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H11Cl2NO.C4H4N2O2.ClH/c1-8(9,4-2-6)5-3-7;7-3-1-2-5-4(8)6-3;/h2-5H2,1H3;1-2H,(H2,5,6,7,8);1H
InChIKeyNQYQJQLUAYCOIN-UHFFFAOYSA-N
MW320.60 g/mol
LogP0.89
Rot. Bonds4

About 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride

2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride (PubChem CID 155128725) has the molecular formula C9H16Cl3N3O3 and a molecular weight of 320.60 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride
PubChem CID155128725
Molecular FormulaC9H16Cl3N3O3
Molecular Weight320.60 g/mol
Exact Mass319.03
IUPAC Name2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride
SMILESC[N+]([O-])(CCCl)CCCl.Cl.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H11Cl2NO.C4H4N2O2.ClH/c1-8(9,4-2-6)5-3-7;7-3-1-2-5-4(8)6-3;/h2-5H2,1H3;1-2H,(H2,5,6,7,8);1H
InChIKeyNQYQJQLUAYCOIN-UHFFFAOYSA-N
XLogP0.89
TPSA88.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

propane;1H-pyrimidine-2,4-dione
CID 19366284
CID 157397533
CID 157397533
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lithium;hydride;1H-pyrimidine-2,4-dione
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prop-1-yne;1H-pyrimidine-2,4-dione
CID 19366285
methylhydrazine;1H-pyrimidine-2,4-dione
CID 70486662
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anthracene;1H-pyrimidine-2,4-dione
CID 160812079
magnesium;sodium;hydride;2-oxopropanoic acid;1H-pyrimidine-2,4-dione;hydrochloride
CID 174262813
5-[(dimethylamino)methyl]-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;hydrochloride
CID 160913249
ethyl N-(sulfanylidenemethylidene)carbamate;1H-pyrimidine-2,4-dione;sulfane
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CID 174523107

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride (CID 155128725) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride is C[N+]([O-])(CCCl)CCCl.Cl.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride?
The InChIKey is NQYQJQLUAYCOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO.C4H4N2O2.ClH/c1-8(9,4-2-6)5-3-7;7-3-1-2-5-4(8)6-3;/h2-5H2,1H3;1-2H,(H2,5,6,7,8);1H.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride?
2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride has a molecular weight of 320.60 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;1H-pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 155128725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).