2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one

C9H7BrN2O3 — CID 137121599

IUPAC2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one
SMILESO=c1[nH]c(CBr)nc2c(O)ccc(O)c12
InChIInChI=1S/C9H7BrN2O3/c10-3-6-11-8-5(14)2-1-4(13)7(8)9(15)12-6/h1-2,13-14H,3H2,(H,11,12,15)
InChIKeyXIOXNZACQKFRHH-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.23
Rot. Bonds1

About 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one

2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one (PubChem CID 137121599) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one
PubChem CID137121599
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one
SMILESO=c1[nH]c(CBr)nc2c(O)ccc(O)c12
InChIInChI=1S/C9H7BrN2O3/c10-3-6-11-8-5(14)2-1-4(13)7(8)9(15)12-6/h1-2,13-14H,3H2,(H,11,12,15)
InChIKeyXIOXNZACQKFRHH-UHFFFAOYSA-N
XLogP1.23
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one?
The IUPAC name of 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one (CID 137121599) is 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one?
The canonical SMILES for 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one is O=c1[nH]c(CBr)nc2c(O)ccc(O)c12.
What is the InChIKey of 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one?
The InChIKey is XIOXNZACQKFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c10-3-6-11-8-5(14)2-1-4(13)7(8)9(15)12-6/h1-2,13-14H,3H2,(H,11,12,15).
What are the key properties of 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one?
2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one has a molecular weight of 271.07 g/mol, XLogP of 1.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5,8-dihydroxy-3H-quinazolin-4-one is sourced from PubChem (CID 137121599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).