bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate

C6H9Cl3N3O6P — CID 163407258

IUPACbis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate
SMILESO=C(NCCl)OP(OC(=O)NCCl)OC(=O)NCCl
InChIInChI=1S/C6H9Cl3N3O6P/c7-1-10-4(13)16-19(17-5(14)11-2-8)18-6(15)12-3-9/h1-3H2,(H,10,13)(H,11,14)(H,12,15)
InChIKeyCLDIJSYGNTXTOH-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.98
Rot. Bonds6

About bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate

bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate (PubChem CID 163407258) has the molecular formula C6H9Cl3N3O6P and a molecular weight of 356.49 g/mol. Its IUPAC name is bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate.

Molecular Properties

Compound Namebis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate
PubChem CID163407258
Molecular FormulaC6H9Cl3N3O6P
Molecular Weight356.49 g/mol
Exact Mass354.93
IUPAC Namebis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate
SMILESO=C(NCCl)OP(OC(=O)NCCl)OC(=O)NCCl
InChIInChI=1S/C6H9Cl3N3O6P/c7-1-10-4(13)16-19(17-5(14)11-2-8)18-6(15)12-3-9/h1-3H2,(H,10,13)(H,11,14)(H,12,15)
InChIKeyCLDIJSYGNTXTOH-UHFFFAOYSA-N
XLogP1.98
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate
CID 167508048
N-(chloromethyl)cyclobutanecarboxamide
CID 69083699
methyl N-(3-chloropropanoyl)carbamate
CID 131133799
dimethyl 3-(chloromethylamino)pent-2-enedioate
CID 173367879
dichloromethane;methyl hydrogen carbonate
CID 160547489
ethylcarbamoyl 2-chloroacetate
CID 91082001
(E)-2-N-(chloromethyl)-1-N-methylprop-1-ene-1,2-diamine
CID 130197807
propan-2-yl N-(2-chloroethyl)carbamate
CID 15649892
N,3-dichloropropanamide
CID 12663090
methyl 4-chloro(111C)butanoate
CID 11579134
3-chloropropylurea
CID 6421120
methyl N-[3-(methoxycarbonylamino)-2,2-dimethylpropyl]carbamate
CID 2165580

Frequently Asked Questions

What is the IUPAC name of bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate?
The IUPAC name of bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate (CID 163407258) is bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate.
What is the SMILES notation for bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate?
The canonical SMILES for bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate is O=C(NCCl)OP(OC(=O)NCCl)OC(=O)NCCl.
What is the InChIKey of bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate?
The InChIKey is CLDIJSYGNTXTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3N3O6P/c7-1-10-4(13)16-19(17-5(14)11-2-8)18-6(15)12-3-9/h1-3H2,(H,10,13)(H,11,14)(H,12,15).
What are the key properties of bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate?
bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate has a molecular weight of 356.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloromethylcarbamoyloxy)phosphanyl N-(chloromethyl)carbamate is sourced from PubChem (CID 163407258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).