5-amino-2-bromo-4-methoxybenzonitrile

C8H7BrN2O — CID 131504972

IUPAC5-amino-2-bromo-4-methoxybenzonitrile
SMILESCOc1cc(Br)c(C#N)cc1N
InChIInChI=1S/C8H7BrN2O/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-3H,11H2,1H3
InChIKeyNYURZXPXSRIWDC-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.91
Rot. Bonds1

About 5-amino-2-bromo-4-methoxybenzonitrile

5-amino-2-bromo-4-methoxybenzonitrile (PubChem CID 131504972) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 5-amino-2-bromo-4-methoxybenzonitrile.

Molecular Properties

Compound Name5-amino-2-bromo-4-methoxybenzonitrile
PubChem CID131504972
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name5-amino-2-bromo-4-methoxybenzonitrile
SMILESCOc1cc(Br)c(C#N)cc1N
InChIInChI=1S/C8H7BrN2O/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-3H,11H2,1H3
InChIKeyNYURZXPXSRIWDC-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

2,4-diamino-5-methoxybenzonitrile
CID 171011985
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
2-amino-5-bromo-3-methoxybenzonitrile
CID 10846901
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
4-bromo-5-cyano-2-methoxybenzenesulfonyl chloride
CID 118845593
2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
CID 117453047
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
CID 166710917
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-4-methoxybenzonitrile?
The IUPAC name of 5-amino-2-bromo-4-methoxybenzonitrile (CID 131504972) is 5-amino-2-bromo-4-methoxybenzonitrile.
What is the SMILES notation for 5-amino-2-bromo-4-methoxybenzonitrile?
The canonical SMILES for 5-amino-2-bromo-4-methoxybenzonitrile is COc1cc(Br)c(C#N)cc1N.
What is the InChIKey of 5-amino-2-bromo-4-methoxybenzonitrile?
The InChIKey is NYURZXPXSRIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-3H,11H2,1H3.
What are the key properties of 5-amino-2-bromo-4-methoxybenzonitrile?
5-amino-2-bromo-4-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 5-amino-2-bromo-4-methoxybenzonitrile is sourced from PubChem (CID 131504972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).