(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate

C6H10Cl3NO3 — CID 117059544

IUPAC(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate
SMILESCNC(=O)OC(COC)C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3NO3/c1-10-5(11)13-4(3-12-2)6(7,8)9/h4H,3H2,1-2H3,(H,10,11)
InChIKeyLUSCXRHPENIEQE-UHFFFAOYSA-N
MW250.51 g/mol
LogP1.73
Rot. Bonds3

About (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate

(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate (PubChem CID 117059544) has the molecular formula C6H10Cl3NO3 and a molecular weight of 250.51 g/mol. Its IUPAC name is (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate.

Molecular Properties

Compound Name(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate
PubChem CID117059544
Molecular FormulaC6H10Cl3NO3
Molecular Weight250.51 g/mol
Exact Mass248.97
IUPAC Name(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate
SMILESCNC(=O)OC(COC)C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3NO3/c1-10-5(11)13-4(3-12-2)6(7,8)9/h4H,3H2,1-2H3,(H,10,11)
InChIKeyLUSCXRHPENIEQE-UHFFFAOYSA-N
XLogP1.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate
CID 157473394
[3-methoxy-2-(methylcarbamoyloxy)propyl] formate
CID 143975319
2,2-dimethylhexan-3-yl N-methylcarbamate
CID 175749324
2-(methylcarbamoyloxy)propyl N-methylcarbamate
CID 129287341
1-hydroxyethyl N-methylcarbamate
CID 21270273
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
1,2,2,2-tetrachloroethyl N-(tritiomethyl)carbamate
CID 10354405
1,1,2-trichloroethyl N-methylcarbamate
CID 173025511
2,3-dimethoxy-N-methylpropanamide
CID 55288106
3-hydroxybutan-2-yl N-methylcarbamate
CID 55286008
ethane;bis(methyl N-methylcarbamate)
CID 91355167
methane;bis(methyl N-methylcarbamate)
CID 159560145

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate?
The IUPAC name of (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate (CID 117059544) is (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate.
What is the SMILES notation for (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate?
The canonical SMILES for (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate is CNC(=O)OC(COC)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate?
The InChIKey is LUSCXRHPENIEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl3NO3/c1-10-5(11)13-4(3-12-2)6(7,8)9/h4H,3H2,1-2H3,(H,10,11).
What are the key properties of (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate?
(1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate has a molecular weight of 250.51 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-3-methoxypropan-2-yl) N-methylcarbamate is sourced from PubChem (CID 117059544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).