3-bromo-2-octan-4-yl-2H-quinazoline

C16H23BrN2 — CID 22265324

IUPAC3-bromo-2-octan-4-yl-2H-quinazoline
SMILESCCCCC(CCC)C1N=c2ccccc2=CN1Br
InChIInChI=1S/C16H23BrN2/c1-3-5-9-13(8-4-2)16-18-15-11-7-6-10-14(15)12-19(16)17/h6-7,10-13,16H,3-5,8-9H2,1-2H3
InChIKeyLAVGWTOYJOKIIK-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.60
Rot. Bonds6

About 3-bromo-2-octan-4-yl-2H-quinazoline

3-bromo-2-octan-4-yl-2H-quinazoline (PubChem CID 22265324) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 3-bromo-2-octan-4-yl-2H-quinazoline.

Molecular Properties

Compound Name3-bromo-2-octan-4-yl-2H-quinazoline
PubChem CID22265324
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name3-bromo-2-octan-4-yl-2H-quinazoline
SMILESCCCCC(CCC)C1N=c2ccccc2=CN1Br
InChIInChI=1S/C16H23BrN2/c1-3-5-9-13(8-4-2)16-18-15-11-7-6-10-14(15)12-19(16)17/h6-7,10-13,16H,3-5,8-9H2,1-2H3
InChIKeyLAVGWTOYJOKIIK-UHFFFAOYSA-N
XLogP3.60
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-octan-4-yl-2H-quinazoline?
The IUPAC name of 3-bromo-2-octan-4-yl-2H-quinazoline (CID 22265324) is 3-bromo-2-octan-4-yl-2H-quinazoline.
What is the SMILES notation for 3-bromo-2-octan-4-yl-2H-quinazoline?
The canonical SMILES for 3-bromo-2-octan-4-yl-2H-quinazoline is CCCCC(CCC)C1N=c2ccccc2=CN1Br.
What is the InChIKey of 3-bromo-2-octan-4-yl-2H-quinazoline?
The InChIKey is LAVGWTOYJOKIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-3-5-9-13(8-4-2)16-18-15-11-7-6-10-14(15)12-19(16)17/h6-7,10-13,16H,3-5,8-9H2,1-2H3.
What are the key properties of 3-bromo-2-octan-4-yl-2H-quinazoline?
3-bromo-2-octan-4-yl-2H-quinazoline has a molecular weight of 323.28 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-octan-4-yl-2H-quinazoline is sourced from PubChem (CID 22265324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).