6-(bromomethyl)-2-methylquinoline-4-carbonitrile

C12H9BrN2 — CID 14991280

IUPAC6-(bromomethyl)-2-methylquinoline-4-carbonitrile
SMILESCc1cc(C#N)c2cc(CBr)ccc2n1
InChIInChI=1S/C12H9BrN2/c1-8-4-10(7-14)11-5-9(6-13)2-3-12(11)15-8/h2-5H,6H2,1H3
InChIKeyYJNIECHWMXWPQU-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.31
Rot. Bonds1

About 6-(bromomethyl)-2-methylquinoline-4-carbonitrile

6-(bromomethyl)-2-methylquinoline-4-carbonitrile (PubChem CID 14991280) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 6-(bromomethyl)-2-methylquinoline-4-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-2-methylquinoline-4-carbonitrile
PubChem CID14991280
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name6-(bromomethyl)-2-methylquinoline-4-carbonitrile
SMILESCc1cc(C#N)c2cc(CBr)ccc2n1
InChIInChI=1S/C12H9BrN2/c1-8-4-10(7-14)11-5-9(6-13)2-3-12(11)15-8/h2-5H,6H2,1H3
InChIKeyYJNIECHWMXWPQU-UHFFFAOYSA-N
XLogP3.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-methylquinoline-4-carbonitrile?
The IUPAC name of 6-(bromomethyl)-2-methylquinoline-4-carbonitrile (CID 14991280) is 6-(bromomethyl)-2-methylquinoline-4-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-2-methylquinoline-4-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-2-methylquinoline-4-carbonitrile is Cc1cc(C#N)c2cc(CBr)ccc2n1.
What is the InChIKey of 6-(bromomethyl)-2-methylquinoline-4-carbonitrile?
The InChIKey is YJNIECHWMXWPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c1-8-4-10(7-14)11-5-9(6-13)2-3-12(11)15-8/h2-5H,6H2,1H3.
What are the key properties of 6-(bromomethyl)-2-methylquinoline-4-carbonitrile?
6-(bromomethyl)-2-methylquinoline-4-carbonitrile has a molecular weight of 261.12 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-methylquinoline-4-carbonitrile is sourced from PubChem (CID 14991280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).