ethyl N,N-bis(3-bromopropyl)carbamate

C9H17Br2NO2 — CID 87996386

IUPACethyl N,N-bis(3-bromopropyl)carbamate
SMILESCCOC(=O)N(CCCBr)CCCBr
InChIInChI=1S/C9H17Br2NO2/c1-2-14-9(13)12(7-3-5-10)8-4-6-11/h2-8H2,1H3
InChIKeyPBCSNGTZWPJIGP-UHFFFAOYSA-N
MW331.05 g/mol
LogP3.01
Rot. Bonds7

About ethyl N,N-bis(3-bromopropyl)carbamate

ethyl N,N-bis(3-bromopropyl)carbamate (PubChem CID 87996386) has the molecular formula C9H17Br2NO2 and a molecular weight of 331.05 g/mol. Its IUPAC name is ethyl N,N-bis(3-bromopropyl)carbamate.

Molecular Properties

Compound Nameethyl N,N-bis(3-bromopropyl)carbamate
PubChem CID87996386
Molecular FormulaC9H17Br2NO2
Molecular Weight331.05 g/mol
Exact Mass328.96
IUPAC Nameethyl N,N-bis(3-bromopropyl)carbamate
SMILESCCOC(=O)N(CCCBr)CCCBr
InChIInChI=1S/C9H17Br2NO2/c1-2-14-9(13)12(7-3-5-10)8-4-6-11/h2-8H2,1H3
InChIKeyPBCSNGTZWPJIGP-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.05
LogP ≤ 53.01
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,N-bis(3-bromopropyl)carbamate?
The IUPAC name of ethyl N,N-bis(3-bromopropyl)carbamate (CID 87996386) is ethyl N,N-bis(3-bromopropyl)carbamate.
What is the SMILES notation for ethyl N,N-bis(3-bromopropyl)carbamate?
The canonical SMILES for ethyl N,N-bis(3-bromopropyl)carbamate is CCOC(=O)N(CCCBr)CCCBr.
What is the InChIKey of ethyl N,N-bis(3-bromopropyl)carbamate?
The InChIKey is PBCSNGTZWPJIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Br2NO2/c1-2-14-9(13)12(7-3-5-10)8-4-6-11/h2-8H2,1H3.
What are the key properties of ethyl N,N-bis(3-bromopropyl)carbamate?
ethyl N,N-bis(3-bromopropyl)carbamate has a molecular weight of 331.05 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-bis(3-bromopropyl)carbamate is sourced from PubChem (CID 87996386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).