(E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide

C9H7BrN4O2 — CID 139386491

IUPAC(E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide
SMILESCOc1ncc(/C=C/C(=O)N=[N+]=[N-])cc1Br
InChIInChI=1S/C9H7BrN4O2/c1-16-9-7(10)4-6(5-12-9)2-3-8(15)13-14-11/h2-5H,1H3/b3-2+
InChIKeyJSMAHDVYEVPNDT-NSCUHMNNSA-N
MW283.09 g/mol
LogP2.70
Rot. Bonds3

About (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide

(E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide (PubChem CID 139386491) has the molecular formula C9H7BrN4O2 and a molecular weight of 283.09 g/mol. Its IUPAC name is (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide.

Molecular Properties

Compound Name(E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide
PubChem CID139386491
Molecular FormulaC9H7BrN4O2
Molecular Weight283.09 g/mol
Exact Mass281.98
IUPAC Name(E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide
SMILESCOc1ncc(/C=C/C(=O)N=[N+]=[N-])cc1Br
InChIInChI=1S/C9H7BrN4O2/c1-16-9-7(10)4-6(5-12-9)2-3-8(15)13-14-11/h2-5H,1H3/b3-2+
InChIKeyJSMAHDVYEVPNDT-NSCUHMNNSA-N
XLogP2.70
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide?
The IUPAC name of (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide (CID 139386491) is (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide.
What is the SMILES notation for (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide?
The canonical SMILES for (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide is COc1ncc(/C=C/C(=O)N=[N+]=[N-])cc1Br.
What is the InChIKey of (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide?
The InChIKey is JSMAHDVYEVPNDT-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H7BrN4O2/c1-16-9-7(10)4-6(5-12-9)2-3-8(15)13-14-11/h2-5H,1H3/b3-2+.
What are the key properties of (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide?
(E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide has a molecular weight of 283.09 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide is sourced from PubChem (CID 139386491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).