4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile

C13H10BrN3 — CID 155308532

IUPAC4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile
SMILESCc1c(N)cccc1-c1ccnc(Br)c1C#N
InChIInChI=1S/C13H10BrN3/c1-8-9(3-2-4-12(8)16)10-5-6-17-13(14)11(10)7-15/h2-6H,16H2,1H3
InChIKeyUVOQSUWYSLSWLM-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.27
Rot. Bonds1

About 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile

4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile (PubChem CID 155308532) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile
PubChem CID155308532
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile
SMILESCc1c(N)cccc1-c1ccnc(Br)c1C#N
InChIInChI=1S/C13H10BrN3/c1-8-9(3-2-4-12(8)16)10-5-6-17-13(14)11(10)7-15/h2-6H,16H2,1H3
InChIKeyUVOQSUWYSLSWLM-UHFFFAOYSA-N
XLogP3.27
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile?
The IUPAC name of 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile (CID 155308532) is 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile?
The canonical SMILES for 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile is Cc1c(N)cccc1-c1ccnc(Br)c1C#N.
What is the InChIKey of 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile?
The InChIKey is UVOQSUWYSLSWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c1-8-9(3-2-4-12(8)16)10-5-6-17-13(14)11(10)7-15/h2-6H,16H2,1H3.
What are the key properties of 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile?
4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile has a molecular weight of 288.15 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylphenyl)-2-bromopyridine-3-carbonitrile is sourced from PubChem (CID 155308532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).