6-(bromomethyl)quinazoline-2-carbonitrile

C10H6BrN3 — CID 170708498

IUPAC6-(bromomethyl)quinazoline-2-carbonitrile
SMILESN#Cc1ncc2cc(CBr)ccc2n1
InChIInChI=1S/C10H6BrN3/c11-4-7-1-2-9-8(3-7)6-13-10(5-12)14-9/h1-3,6H,4H2
InChIKeyVSJQAFSJWLUJSY-UHFFFAOYSA-N
MW248.08 g/mol
LogP2.40
Rot. Bonds1

About 6-(bromomethyl)quinazoline-2-carbonitrile

6-(bromomethyl)quinazoline-2-carbonitrile (PubChem CID 170708498) has the molecular formula C10H6BrN3 and a molecular weight of 248.08 g/mol. Its IUPAC name is 6-(bromomethyl)quinazoline-2-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)quinazoline-2-carbonitrile
PubChem CID170708498
Molecular FormulaC10H6BrN3
Molecular Weight248.08 g/mol
Exact Mass246.97
IUPAC Name6-(bromomethyl)quinazoline-2-carbonitrile
SMILESN#Cc1ncc2cc(CBr)ccc2n1
InChIInChI=1S/C10H6BrN3/c11-4-7-1-2-9-8(3-7)6-13-10(5-12)14-9/h1-3,6H,4H2
InChIKeyVSJQAFSJWLUJSY-UHFFFAOYSA-N
XLogP2.40
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)quinazoline-2-carbonitrile?
The IUPAC name of 6-(bromomethyl)quinazoline-2-carbonitrile (CID 170708498) is 6-(bromomethyl)quinazoline-2-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)quinazoline-2-carbonitrile?
The canonical SMILES for 6-(bromomethyl)quinazoline-2-carbonitrile is N#Cc1ncc2cc(CBr)ccc2n1.
What is the InChIKey of 6-(bromomethyl)quinazoline-2-carbonitrile?
The InChIKey is VSJQAFSJWLUJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3/c11-4-7-1-2-9-8(3-7)6-13-10(5-12)14-9/h1-3,6H,4H2.
What are the key properties of 6-(bromomethyl)quinazoline-2-carbonitrile?
6-(bromomethyl)quinazoline-2-carbonitrile has a molecular weight of 248.08 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)quinazoline-2-carbonitrile is sourced from PubChem (CID 170708498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).