methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate

C6H12Cl4N2O4 — CID 159431397

IUPACmethanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate
SMILESCN.CNC(=O)OC.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C3H7NO2.C2Cl4O2.CH5N/c1-4-3(5)6-2;3-1(7)8-2(4,5)6;1-2/h1-2H3,(H,4,5);;2H2,1H3
InChIKeyLRAKUGQADTYEEP-UHFFFAOYSA-N
MW317.98 g/mol
LogP2.24
Rot. Bonds

About methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate

methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate (PubChem CID 159431397) has the molecular formula C6H12Cl4N2O4 and a molecular weight of 317.98 g/mol. Its IUPAC name is methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate.

Molecular Properties

Compound Namemethanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate
PubChem CID159431397
Molecular FormulaC6H12Cl4N2O4
Molecular Weight317.98 g/mol
Exact Mass315.96
IUPAC Namemethanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate
SMILESCN.CNC(=O)OC.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C3H7NO2.C2Cl4O2.CH5N/c1-4-3(5)6-2;3-1(7)8-2(4,5)6;1-2/h1-2H3,(H,4,5);;2H2,1H3
InChIKeyLRAKUGQADTYEEP-UHFFFAOYSA-N
XLogP2.24
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.98
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;bis(methyl N-methylcarbamate)
CID 91355167
methane;bis(methyl N-methylcarbamate)
CID 159560145
methanamine;methanediamine;methyl carbonochloridate;methyl N-[(methoxycarbonylamino)methyl]carbamate;methyl N-methylcarbamate
CID 157481360
tert-butyl N-methylcarbamate;ethane
CID 142957488
1,1,2-trichloroethyl N-methylcarbamate
CID 173025511
methyl benzoate;trichloromethyl carbonochloridate
CID 175918966
2-chloropropan-2-yl carbonochloridate
CID 54538343
azane;methyl carbonochloridate
CID 126567257
(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate
CID 117059544
azane;bis(trichloromethyl) carbonate
CID 129243665
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl N-methylcarbamate;tributyl(methyl)azanium
CID 137357212

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate?
The IUPAC name of methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate (CID 159431397) is methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate.
What is the SMILES notation for methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate?
The canonical SMILES for methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate is CN.CNC(=O)OC.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate?
The InChIKey is LRAKUGQADTYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.C2Cl4O2.CH5N/c1-4-3(5)6-2;3-1(7)8-2(4,5)6;1-2/h1-2H3,(H,4,5);;2H2,1H3.
What are the key properties of methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate?
methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate has a molecular weight of 317.98 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl N-methylcarbamate;trichloromethyl carbonochloridate is sourced from PubChem (CID 159431397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).