butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate

C16H26Br4N2O4 — CID 54600406

IUPACbutyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate
SMILESCCCCOC(=O)NC/C(Br)=C/Br.CCCCOC(=O)NC/C(Br)=C/Br
InChIInChI=1S/2C8H13Br2NO2/c2*1-2-3-4-13-8(12)11-6-7(10)5-9/h2*5H,2-4,6H2,1H3,(H,11,12)/b2*7-5-
InChIKeyHSYXYKVBSFFVHR-MGPXVROHSA-N
MW630.01 g/mol
LogP6.29
Rot. Bonds10

About butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate

butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate (PubChem CID 54600406) has the molecular formula C16H26Br4N2O4 and a molecular weight of 630.01 g/mol. Its IUPAC name is butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate
PubChem CID54600406
Molecular FormulaC16H26Br4N2O4
Molecular Weight630.01 g/mol
Exact Mass625.86
IUPAC Namebutyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate
SMILESCCCCOC(=O)NC/C(Br)=C/Br.CCCCOC(=O)NC/C(Br)=C/Br
InChIInChI=1S/2C8H13Br2NO2/c2*1-2-3-4-13-8(12)11-6-7(10)5-9/h2*5H,2-4,6H2,1H3,(H,11,12)/b2*7-5-
InChIKeyHSYXYKVBSFFVHR-MGPXVROHSA-N
XLogP6.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.01
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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butyl N-[2-(2-acetylhydrazinyl)-2-oxoethyl]carbamate
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undecyl N-octylcarbamate
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37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
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hexyl N-tetradecylcarbamate
CID 91739120
octadecyl N-propylcarbamate
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7-(butoxycarbonylamino)heptylcarbamic acid
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Frequently Asked Questions

What is the IUPAC name of butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate?
The IUPAC name of butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate (CID 54600406) is butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate.
What is the SMILES notation for butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate?
The canonical SMILES for butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate is CCCCOC(=O)NC/C(Br)=C/Br.CCCCOC(=O)NC/C(Br)=C/Br.
What is the InChIKey of butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate?
The InChIKey is HSYXYKVBSFFVHR-MGPXVROHSA-N. The full InChI is InChI=1S/2C8H13Br2NO2/c2*1-2-3-4-13-8(12)11-6-7(10)5-9/h2*5H,2-4,6H2,1H3,(H,11,12)/b2*7-5-.
What are the key properties of butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate?
butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate has a molecular weight of 630.01 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate is sourced from PubChem (CID 54600406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).