6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol

C11H13BrN2O2+2 — CID 78577840

IUPAC6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol
SMILESCC[n+]1c(O)c2cc(Br)ccc2[n+](C)c1O
InChIInChI=1S/C11H11BrN2O2/c1-3-14-10(15)8-6-7(12)4-5-9(8)13(2)11(14)16/h4-6H,3H2,1-2H3/p+2
InChIKeyBKPIWAJKYJHSSS-UHFFFAOYSA-P
MW285.14 g/mol
LogP1.15
Rot. Bonds1

About 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol

6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol (PubChem CID 78577840) has the molecular formula C11H13BrN2O2+2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol.

Molecular Properties

Compound Name6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol
PubChem CID78577840
Molecular FormulaC11H13BrN2O2+2
Molecular Weight285.14 g/mol
Exact Mass284.01
IUPAC Name6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol
SMILESCC[n+]1c(O)c2cc(Br)ccc2[n+](C)c1O
InChIInChI=1S/C11H11BrN2O2/c1-3-14-10(15)8-6-7(12)4-5-9(8)13(2)11(14)16/h4-6H,3H2,1-2H3/p+2
InChIKeyBKPIWAJKYJHSSS-UHFFFAOYSA-P
XLogP1.15
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol?
The IUPAC name of 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol (CID 78577840) is 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol.
What is the SMILES notation for 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol?
The canonical SMILES for 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol is CC[n+]1c(O)c2cc(Br)ccc2[n+](C)c1O.
What is the InChIKey of 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol?
The InChIKey is BKPIWAJKYJHSSS-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H11BrN2O2/c1-3-14-10(15)8-6-7(12)4-5-9(8)13(2)11(14)16/h4-6H,3H2,1-2H3/p+2.
What are the key properties of 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol?
6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol has a molecular weight of 285.14 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol is sourced from PubChem (CID 78577840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).