2-amino-5-bromo-3-methoxybenzonitrile

C8H7BrN2O — CID 10846901

IUPAC2-amino-5-bromo-3-methoxybenzonitrile
SMILESCOc1cc(Br)cc(C#N)c1N
InChIInChI=1S/C8H7BrN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
InChIKeyLTAUXXMHNXMZJB-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.91
Rot. Bonds1

About 2-amino-5-bromo-3-methoxybenzonitrile

2-amino-5-bromo-3-methoxybenzonitrile (PubChem CID 10846901) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 2-amino-5-bromo-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-3-methoxybenzonitrile
PubChem CID10846901
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name2-amino-5-bromo-3-methoxybenzonitrile
SMILESCOc1cc(Br)cc(C#N)c1N
InChIInChI=1S/C8H7BrN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
InChIKeyLTAUXXMHNXMZJB-UHFFFAOYSA-N
XLogP1.91
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate
CID 10685091
4-amino-2-methoxy-5-methylbenzonitrile
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2-amino-5-bromo-3-methoxyphenol
CID 131595418
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile
CID 22681620
2,4-diamino-5-methoxybenzonitrile
CID 171011985
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
2-amino-5-bromo-3-methoxybenzaldehyde
CID 15380445
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952
5-bromo-3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 67114576

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-methoxybenzonitrile?
The IUPAC name of 2-amino-5-bromo-3-methoxybenzonitrile (CID 10846901) is 2-amino-5-bromo-3-methoxybenzonitrile.
What is the SMILES notation for 2-amino-5-bromo-3-methoxybenzonitrile?
The canonical SMILES for 2-amino-5-bromo-3-methoxybenzonitrile is COc1cc(Br)cc(C#N)c1N.
What is the InChIKey of 2-amino-5-bromo-3-methoxybenzonitrile?
The InChIKey is LTAUXXMHNXMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3.
What are the key properties of 2-amino-5-bromo-3-methoxybenzonitrile?
2-amino-5-bromo-3-methoxybenzonitrile has a molecular weight of 227.06 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-methoxybenzonitrile is sourced from PubChem (CID 10846901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).