6-azido-3-bromo-2-methoxybenzonitrile

C8H5BrN4O — CID 169326524

IUPAC6-azido-3-bromo-2-methoxybenzonitrile
SMILESCOc1c(Br)ccc(N=[N+]=[N-])c1C#N
InChIInChI=1S/C8H5BrN4O/c1-14-8-5(4-10)7(12-13-11)3-2-6(8)9/h2-3H,1H3
InChIKeyMIXRDLBZYMOIQM-UHFFFAOYSA-N
MW253.06 g/mol
LogP3.27
Rot. Bonds2

About 6-azido-3-bromo-2-methoxybenzonitrile

6-azido-3-bromo-2-methoxybenzonitrile (PubChem CID 169326524) has the molecular formula C8H5BrN4O and a molecular weight of 253.06 g/mol. Its IUPAC name is 6-azido-3-bromo-2-methoxybenzonitrile.

Molecular Properties

Compound Name6-azido-3-bromo-2-methoxybenzonitrile
PubChem CID169326524
Molecular FormulaC8H5BrN4O
Molecular Weight253.06 g/mol
Exact Mass251.96
IUPAC Name6-azido-3-bromo-2-methoxybenzonitrile
SMILESCOc1c(Br)ccc(N=[N+]=[N-])c1C#N
InChIInChI=1S/C8H5BrN4O/c1-14-8-5(4-10)7(12-13-11)3-2-6(8)9/h2-3H,1H3
InChIKeyMIXRDLBZYMOIQM-UHFFFAOYSA-N
XLogP3.27
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 53.27
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-3-bromobenzonitrile
CID 82802210
4-bromo-2-cyano-3-methoxybenzenesulfonyl chloride
CID 131404648
N-(4-bromo-2-cyano-3-methoxyphenyl)formamide
CID 168651551
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
5-[2-(4-azido-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 54425378
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
1-azido-4-methoxynaphthalene
CID 20536800
2-azido-1,4-dibromobenzene
CID 139064020
4-azidonaphthalene-1,8-dicarbonitrile
CID 101166166
1-azido-2-methoxy-4-methylbenzene
CID 152671087

Frequently Asked Questions

What is the IUPAC name of 6-azido-3-bromo-2-methoxybenzonitrile?
The IUPAC name of 6-azido-3-bromo-2-methoxybenzonitrile (CID 169326524) is 6-azido-3-bromo-2-methoxybenzonitrile.
What is the SMILES notation for 6-azido-3-bromo-2-methoxybenzonitrile?
The canonical SMILES for 6-azido-3-bromo-2-methoxybenzonitrile is COc1c(Br)ccc(N=[N+]=[N-])c1C#N.
What is the InChIKey of 6-azido-3-bromo-2-methoxybenzonitrile?
The InChIKey is MIXRDLBZYMOIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4O/c1-14-8-5(4-10)7(12-13-11)3-2-6(8)9/h2-3H,1H3.
What are the key properties of 6-azido-3-bromo-2-methoxybenzonitrile?
6-azido-3-bromo-2-methoxybenzonitrile has a molecular weight of 253.06 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3-bromo-2-methoxybenzonitrile is sourced from PubChem (CID 169326524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).