ethyl N-(6-bromohexyl)carbamate

C9H18BrNO2 — CID 87279639

IUPACethyl N-(6-bromohexyl)carbamate
SMILESCCOC(=O)NCCCCCCBr
InChIInChI=1S/C9H18BrNO2/c1-2-13-9(12)11-8-6-4-3-5-7-10/h2-8H2,1H3,(H,11,12)
InChIKeyCWYJMKQSLZROQG-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.69
Rot. Bonds7

About ethyl N-(6-bromohexyl)carbamate

ethyl N-(6-bromohexyl)carbamate (PubChem CID 87279639) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is ethyl N-(6-bromohexyl)carbamate.

Molecular Properties

Compound Nameethyl N-(6-bromohexyl)carbamate
PubChem CID87279639
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nameethyl N-(6-bromohexyl)carbamate
SMILESCCOC(=O)NCCCCCCBr
InChIInChI=1S/C9H18BrNO2/c1-2-13-9(12)11-8-6-4-3-5-7-10/h2-8H2,1H3,(H,11,12)
InChIKeyCWYJMKQSLZROQG-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
5-(ethoxycarbonylamino)pentyl ethyl carbonate
CID 91703064
2-bromoethyl N-octadecylcarbamate
CID 59133738
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
ethyl N-(6-bromohexylsulfamoyl)carbamate
CID 107848893
ethyl N-(5-oxopentyl)carbamate
CID 58601506
ethyl N-propylcarbamate
CID 12199
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
CID 23039608
3-(ethoxycarbonylamino)propyl ethyl carbonate
CID 91713462

Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-bromohexyl)carbamate?
The IUPAC name of ethyl N-(6-bromohexyl)carbamate (CID 87279639) is ethyl N-(6-bromohexyl)carbamate.
What is the SMILES notation for ethyl N-(6-bromohexyl)carbamate?
The canonical SMILES for ethyl N-(6-bromohexyl)carbamate is CCOC(=O)NCCCCCCBr.
What is the InChIKey of ethyl N-(6-bromohexyl)carbamate?
The InChIKey is CWYJMKQSLZROQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-2-13-9(12)11-8-6-4-3-5-7-10/h2-8H2,1H3,(H,11,12).
What are the key properties of ethyl N-(6-bromohexyl)carbamate?
ethyl N-(6-bromohexyl)carbamate has a molecular weight of 252.15 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-bromohexyl)carbamate is sourced from PubChem (CID 87279639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).