bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate

C9H14Cl2N2O5 — CID 175058672

IUPACbis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate
SMILESCN(CCOC(=O)OCCN(C)C(=O)Cl)C(=O)Cl
InChIInChI=1S/C9H14Cl2N2O5/c1-12(7(10)14)3-5-17-9(16)18-6-4-13(2)8(11)15/h3-6H2,1-2H3
InChIKeyPMQAHJXMOQLWKL-UHFFFAOYSA-N
MW301.13 g/mol
LogP1.72
Rot. Bonds6

About bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate

bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate (PubChem CID 175058672) has the molecular formula C9H14Cl2N2O5 and a molecular weight of 301.13 g/mol. Its IUPAC name is bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate.

Molecular Properties

Compound Namebis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate
PubChem CID175058672
Molecular FormulaC9H14Cl2N2O5
Molecular Weight301.13 g/mol
Exact Mass300.03
IUPAC Namebis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate
SMILESCN(CCOC(=O)OCCN(C)C(=O)Cl)C(=O)Cl
InChIInChI=1S/C9H14Cl2N2O5/c1-12(7(10)14)3-5-17-9(16)18-6-4-13(2)8(11)15/h3-6H2,1-2H3
InChIKeyPMQAHJXMOQLWKL-UHFFFAOYSA-N
XLogP1.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(Chlorocarbonyl)(methyl)amino]ethyl ethyl carbonate
CID 11608172
2-[Carbonochloridoyl(methyl)amino]ethyl hydrogen carbonate
CID 174652053

Frequently Asked Questions

What is the IUPAC name of bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate?
The IUPAC name of bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate (CID 175058672) is bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate.
What is the SMILES notation for bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate?
The canonical SMILES for bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate is CN(CCOC(=O)OCCN(C)C(=O)Cl)C(=O)Cl.
What is the InChIKey of bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate?
The InChIKey is PMQAHJXMOQLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2N2O5/c1-12(7(10)14)3-5-17-9(16)18-6-4-13(2)8(11)15/h3-6H2,1-2H3.
What are the key properties of bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate?
bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate has a molecular weight of 301.13 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[carbonochloridoyl(methyl)amino]ethyl] carbonate is sourced from PubChem (CID 175058672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).