2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline

C11H11BrN2 — CID 67836980

IUPAC2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
SMILESBrC1CC2N=c3ccccc3=CN2C1
InChIInChI=1S/C11H11BrN2/c12-9-5-11-13-10-4-2-1-3-8(10)6-14(11)7-9/h1-4,6,9,11H,5,7H2
InChIKeyWPGWWLMPCSDEPD-UHFFFAOYSA-N
MW251.13 g/mol
LogP0.85
Rot. Bonds

About 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline

2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline (PubChem CID 67836980) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline.

Molecular Properties

Compound Name2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
PubChem CID67836980
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline
SMILESBrC1CC2N=c3ccccc3=CN2C1
InChIInChI=1S/C11H11BrN2/c12-9-5-11-13-10-4-2-1-3-8(10)6-14(11)7-9/h1-4,6,9,11H,5,7H2
InChIKeyWPGWWLMPCSDEPD-UHFFFAOYSA-N
XLogP0.85
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The IUPAC name of 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline (CID 67836980) is 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline.
What is the SMILES notation for 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The canonical SMILES for 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline is BrC1CC2N=c3ccccc3=CN2C1.
What is the InChIKey of 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
The InChIKey is WPGWWLMPCSDEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-9-5-11-13-10-4-2-1-3-8(10)6-14(11)7-9/h1-4,6,9,11H,5,7H2.
What are the key properties of 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline?
2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline has a molecular weight of 251.13 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline is sourced from PubChem (CID 67836980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).