(6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone

C13H9BrClN3O — CID 87626349

IUPAC(6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(c1cc2ncnc(Cl)c2cc1Br)N1CC=CC1
InChIInChI=1S/C13H9BrClN3O/c14-10-5-9-11(16-7-17-12(9)15)6-8(10)13(19)18-3-1-2-4-18/h1-2,5-7H,3-4H2
InChIKeyVIUXERCTRTXLPR-UHFFFAOYSA-N
MW338.59 g/mol
LogP3.06
Rot. Bonds1

About (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone

(6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 87626349) has the molecular formula C13H9BrClN3O and a molecular weight of 338.59 g/mol. Its IUPAC name is (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID87626349
Molecular FormulaC13H9BrClN3O
Molecular Weight338.59 g/mol
Exact Mass336.96
IUPAC Name(6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(c1cc2ncnc(Cl)c2cc1Br)N1CC=CC1
InChIInChI=1S/C13H9BrClN3O/c14-10-5-9-11(16-7-17-12(9)15)6-8(10)13(19)18-3-1-2-4-18/h1-2,5-7H,3-4H2
InChIKeyVIUXERCTRTXLPR-UHFFFAOYSA-N
XLogP3.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone (CID 87626349) is (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone is O=C(c1cc2ncnc(Cl)c2cc1Br)N1CC=CC1.
What is the InChIKey of (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is VIUXERCTRTXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O/c14-10-5-9-11(16-7-17-12(9)15)6-8(10)13(19)18-3-1-2-4-18/h1-2,5-7H,3-4H2.
What are the key properties of (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone?
(6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 338.59 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-chloroquinazolin-7-yl)-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 87626349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).