3-(4-bromothiophen-2-yl)prop-2-enoyl azide

C7H4BrN3OS — CID 76581155

IUPAC3-(4-bromothiophen-2-yl)prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C7H4BrN3OS/c8-5-3-6(13-4-5)1-2-7(12)10-11-9/h1-4H
InChIKeyIIQQGKUMZGJJOZ-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.36
Rot. Bonds2

About 3-(4-bromothiophen-2-yl)prop-2-enoyl azide

3-(4-bromothiophen-2-yl)prop-2-enoyl azide (PubChem CID 76581155) has the molecular formula C7H4BrN3OS and a molecular weight of 258.10 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)prop-2-enoyl azide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)prop-2-enoyl azide
PubChem CID76581155
Molecular FormulaC7H4BrN3OS
Molecular Weight258.10 g/mol
Exact Mass256.93
IUPAC Name3-(4-bromothiophen-2-yl)prop-2-enoyl azide
SMILES[N-]=[N+]=NC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C7H4BrN3OS/c8-5-3-6(13-4-5)1-2-7(12)10-11-9/h1-4H
InChIKeyIIQQGKUMZGJJOZ-UHFFFAOYSA-N
XLogP3.36
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)prop-2-enoyl azide?
The IUPAC name of 3-(4-bromothiophen-2-yl)prop-2-enoyl azide (CID 76581155) is 3-(4-bromothiophen-2-yl)prop-2-enoyl azide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)prop-2-enoyl azide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)prop-2-enoyl azide is [N-]=[N+]=NC(=O)C=Cc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)prop-2-enoyl azide?
The InChIKey is IIQQGKUMZGJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3OS/c8-5-3-6(13-4-5)1-2-7(12)10-11-9/h1-4H.
What are the key properties of 3-(4-bromothiophen-2-yl)prop-2-enoyl azide?
3-(4-bromothiophen-2-yl)prop-2-enoyl azide has a molecular weight of 258.10 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)prop-2-enoyl azide is sourced from PubChem (CID 76581155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).