2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate

C8H16ClNO2 — CID 106441648

IUPAC2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)CCCl
InChIInChI=1S/C8H16ClNO2/c1-7(2)6-12-8(11)10(3)5-4-9/h7H,4-6H2,1-3H3
InChIKeyXVBJXISNDDFSDI-UHFFFAOYSA-N
MW193.67 g/mol
LogP1.95
Rot. Bonds4

About 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate

2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate (PubChem CID 106441648) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate
PubChem CID106441648
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Name2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)CCCl
InChIInChI=1S/C8H16ClNO2/c1-7(2)6-12-8(11)10(3)5-4-9/h7H,4-6H2,1-3H3
InChIKeyXVBJXISNDDFSDI-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate (CID 106441648) is 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate is CC(C)COC(=O)N(C)CCCl.
What is the InChIKey of 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate?
The InChIKey is XVBJXISNDDFSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2/c1-7(2)6-12-8(11)10(3)5-4-9/h7H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate?
2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate has a molecular weight of 193.67 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(2-chloroethyl)-N-methylcarbamate is sourced from PubChem (CID 106441648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).