1-bromoethyl N,N-diethylcarbamate

C7H14BrNO2 — CID 21291931

IUPAC1-bromoethyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(C)Br
InChIInChI=1S/C7H14BrNO2/c1-4-9(5-2)7(10)11-6(3)8/h6H,4-5H2,1-3H3
InChIKeyAMIGZMFZRKVNNJ-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.21
Rot. Bonds3

About 1-bromoethyl N,N-diethylcarbamate

1-bromoethyl N,N-diethylcarbamate (PubChem CID 21291931) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is 1-bromoethyl N,N-diethylcarbamate.

Molecular Properties

Compound Name1-bromoethyl N,N-diethylcarbamate
PubChem CID21291931
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Name1-bromoethyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(C)Br
InChIInChI=1S/C7H14BrNO2/c1-4-9(5-2)7(10)11-6(3)8/h6H,4-5H2,1-3H3
InChIKeyAMIGZMFZRKVNNJ-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl diethylcarbamate
CID 19083
2-bromoethyl N,N-dimethylcarbamate
CID 13179983
Carbamic acid, ethylmethyl-, ethyl ester
CID 20062878
Ethyl bis(2-bromoethyl)carbamate
CID 10924683
2-bromoethyl N,N-diethylcarbamate
CID 13683710
methyl N,N-bis(2-bromoethyl)carbamate
CID 15633168
ethyl N-(2-bromoethyl)-N-methylcarbamate;dihydrobromide
CID 19097825
ethyl N-(2-bromoethyl)-N-methylcarbamate
CID 19097826
methyl N-ethyl-N-(1-methoxyethyl)carbamate
CID 53775400
ethyl N-(2-bromopropyl)-N-methylcarbamate
CID 87084961
ethyl N,N-bis(3-bromopropyl)carbamate
CID 87996386
Ethoxycarbonyl-ethyl-dimethylazanium bromide
CID 88687754

Frequently Asked Questions

What is the IUPAC name of 1-bromoethyl N,N-diethylcarbamate?
The IUPAC name of 1-bromoethyl N,N-diethylcarbamate (CID 21291931) is 1-bromoethyl N,N-diethylcarbamate.
What is the SMILES notation for 1-bromoethyl N,N-diethylcarbamate?
The canonical SMILES for 1-bromoethyl N,N-diethylcarbamate is CCN(CC)C(=O)OC(C)Br.
What is the InChIKey of 1-bromoethyl N,N-diethylcarbamate?
The InChIKey is AMIGZMFZRKVNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-4-9(5-2)7(10)11-6(3)8/h6H,4-5H2,1-3H3.
What are the key properties of 1-bromoethyl N,N-diethylcarbamate?
1-bromoethyl N,N-diethylcarbamate has a molecular weight of 224.10 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl N,N-diethylcarbamate is sourced from PubChem (CID 21291931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).