3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol

C13H12ClN3O2 — CID 91065559

IUPAC3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol
SMILESCC1=Nc2cccc(Cl)c2CN1c1cc(O)[nH]c1O
InChIInChI=1S/C13H12ClN3O2/c1-7-15-10-4-2-3-9(14)8(10)6-17(7)11-5-12(18)16-13(11)19/h2-5,16,18-19H,6H2,1H3
InChIKeyQZYVKYIAOOVTHU-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.15
Rot. Bonds1

About 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol

3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol (PubChem CID 91065559) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol
PubChem CID91065559
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol
SMILESCC1=Nc2cccc(Cl)c2CN1c1cc(O)[nH]c1O
InChIInChI=1S/C13H12ClN3O2/c1-7-15-10-4-2-3-9(14)8(10)6-17(7)11-5-12(18)16-13(11)19/h2-5,16,18-19H,6H2,1H3
InChIKeyQZYVKYIAOOVTHU-UHFFFAOYSA-N
XLogP3.15
TPSA71.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol (CID 91065559) is 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol is CC1=Nc2cccc(Cl)c2CN1c1cc(O)[nH]c1O.
What is the InChIKey of 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol?
The InChIKey is QZYVKYIAOOVTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7-15-10-4-2-3-9(14)8(10)6-17(7)11-5-12(18)16-13(11)19/h2-5,16,18-19H,6H2,1H3.
What are the key properties of 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol?
3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol has a molecular weight of 277.71 g/mol, XLogP of 3.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methyl-4H-quinazolin-3-yl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91065559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).