ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate

C9H8BrN3O3 — CID 178180592

IUPACethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(Br)co1)N=[N+]=[N-]
InChIInChI=1S/C9H8BrN3O3/c1-2-15-9(14)8(12-13-11)4-7-3-6(10)5-16-7/h3-5H,2H2,1H3/b8-4-
InChIKeyDQINFSQQZAZKQL-YWEYNIOJSA-N
MW286.09 g/mol
LogP3.26
Rot. Bonds4

About ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate

ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate (PubChem CID 178180592) has the molecular formula C9H8BrN3O3 and a molecular weight of 286.09 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate
PubChem CID178180592
Molecular FormulaC9H8BrN3O3
Molecular Weight286.09 g/mol
Exact Mass284.97
IUPAC Nameethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(Br)co1)N=[N+]=[N-]
InChIInChI=1S/C9H8BrN3O3/c1-2-15-9(14)8(12-13-11)4-7-3-6(10)5-16-7/h3-5H,2H2,1H3/b8-4-
InChIKeyDQINFSQQZAZKQL-YWEYNIOJSA-N
XLogP3.26
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.09
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate (CID 178180592) is ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate is CCOC(=O)/C(=C/c1cc(Br)co1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate?
The InChIKey is DQINFSQQZAZKQL-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H8BrN3O3/c1-2-15-9(14)8(12-13-11)4-7-3-6(10)5-16-7/h3-5H,2H2,1H3/b8-4-.
What are the key properties of ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate?
ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate has a molecular weight of 286.09 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 178180592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).