ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate

C8H16ClNO2 — CID 54188517

IUPACethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate
SMILESCCOC(=O)N(C)C(CC)CCl
InChIInChI=1S/C8H16ClNO2/c1-4-7(6-9)10(3)8(11)12-5-2/h7H,4-6H2,1-3H3
InChIKeyPGVJTRDXTHPBLE-UHFFFAOYSA-N
MW193.67 g/mol
LogP2.09
Rot. Bonds4

About ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate

ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate (PubChem CID 54188517) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate
PubChem CID54188517
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Nameethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate
SMILESCCOC(=O)N(C)C(CC)CCl
InChIInChI=1S/C8H16ClNO2/c1-4-7(6-9)10(3)8(11)12-5-2/h7H,4-6H2,1-3H3
InChIKeyPGVJTRDXTHPBLE-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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 ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate?
The IUPAC name of ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate (CID 54188517) is ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate is CCOC(=O)N(C)C(CC)CCl.
What is the InChIKey of ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate?
The InChIKey is PGVJTRDXTHPBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2/c1-4-7(6-9)10(3)8(11)12-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate?
ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate has a molecular weight of 193.67 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 54188517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).