1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione

C9H11Br2N5O3 — CID 177300548

IUPAC1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione
SMILESCn1c(=O)c(Br)c(Br)c(=O)n1CCOCCN=[N+]=[N-]
InChIInChI=1S/C9H11Br2N5O3/c1-15-8(17)6(10)7(11)9(18)16(15)3-5-19-4-2-13-14-12/h2-5H2,1H3
InChIKeyOMOMAXPKRXSBSD-UHFFFAOYSA-N
MW397.03 g/mol
LogP1.40
Rot. Bonds6

About 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione

1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione (PubChem CID 177300548) has the molecular formula C9H11Br2N5O3 and a molecular weight of 397.03 g/mol. Its IUPAC name is 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione.

Molecular Properties

Compound Name1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione
PubChem CID177300548
Molecular FormulaC9H11Br2N5O3
Molecular Weight397.03 g/mol
Exact Mass394.92
IUPAC Name1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione
SMILESCn1c(=O)c(Br)c(Br)c(=O)n1CCOCCN=[N+]=[N-]
InChIInChI=1S/C9H11Br2N5O3/c1-15-8(17)6(10)7(11)9(18)16(15)3-5-19-4-2-13-14-12/h2-5H2,1H3
InChIKeyOMOMAXPKRXSBSD-UHFFFAOYSA-N
XLogP1.40
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.03
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione?
The IUPAC name of 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione (CID 177300548) is 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione.
What is the SMILES notation for 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione?
The canonical SMILES for 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione is Cn1c(=O)c(Br)c(Br)c(=O)n1CCOCCN=[N+]=[N-].
What is the InChIKey of 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione?
The InChIKey is OMOMAXPKRXSBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2N5O3/c1-15-8(17)6(10)7(11)9(18)16(15)3-5-19-4-2-13-14-12/h2-5H2,1H3.
What are the key properties of 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione?
1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione has a molecular weight of 397.03 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azidoethoxy)ethyl]-4,5-dibromo-2-methylpyridazine-3,6-dione is sourced from PubChem (CID 177300548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).