5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline

C11H13BrN2 — CID 101458217

IUPAC5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline
SMILESBrc1cccc2c1NC1CCCN1C2
InChIInChI=1S/C11H13BrN2/c12-9-4-1-3-8-7-14-6-2-5-10(14)13-11(8)9/h1,3-4,10,13H,2,5-7H2
InChIKeyKDHOBUFMIXPGND-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.80
Rot. Bonds

About 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline

5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline (PubChem CID 101458217) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline.

Molecular Properties

Compound Name5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline
PubChem CID101458217
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline
SMILESBrc1cccc2c1NC1CCCN1C2
InChIInChI=1S/C11H13BrN2/c12-9-4-1-3-8-7-14-6-2-5-10(14)13-11(8)9/h1,3-4,10,13H,2,5-7H2
InChIKeyKDHOBUFMIXPGND-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline?
The IUPAC name of 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline (CID 101458217) is 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline.
What is the SMILES notation for 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline?
The canonical SMILES for 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline is Brc1cccc2c1NC1CCCN1C2.
What is the InChIKey of 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline?
The InChIKey is KDHOBUFMIXPGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c12-9-4-1-3-8-7-14-6-2-5-10(14)13-11(8)9/h1,3-4,10,13H,2,5-7H2.
What are the key properties of 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline?
5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline has a molecular weight of 253.14 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazoline is sourced from PubChem (CID 101458217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).