5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline

C14H16Br2N2 — CID 134839434

IUPAC5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline
SMILESC=CCC12CCCN1Cc1cc(Br)cc(Br)c1N2
InChIInChI=1S/C14H16Br2N2/c1-2-4-14-5-3-6-18(14)9-10-7-11(15)8-12(16)13(10)17-14/h2,7-8,17H,1,3-6,9H2
InChIKeyILGZLKKMEAPQMI-UHFFFAOYSA-N
MW372.10 g/mol
LogP4.51
Rot. Bonds2

About 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline

5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline (PubChem CID 134839434) has the molecular formula C14H16Br2N2 and a molecular weight of 372.10 g/mol. Its IUPAC name is 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline.

Molecular Properties

Compound Name5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline
PubChem CID134839434
Molecular FormulaC14H16Br2N2
Molecular Weight372.10 g/mol
Exact Mass369.97
IUPAC Name5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline
SMILESC=CCC12CCCN1Cc1cc(Br)cc(Br)c1N2
InChIInChI=1S/C14H16Br2N2/c1-2-4-14-5-3-6-18(14)9-10-7-11(15)8-12(16)13(10)17-14/h2,7-8,17H,1,3-6,9H2
InChIKeyILGZLKKMEAPQMI-UHFFFAOYSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline?
The IUPAC name of 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline (CID 134839434) is 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline.
What is the SMILES notation for 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline?
The canonical SMILES for 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline is C=CCC12CCCN1Cc1cc(Br)cc(Br)c1N2.
What is the InChIKey of 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline?
The InChIKey is ILGZLKKMEAPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2/c1-2-4-14-5-3-6-18(14)9-10-7-11(15)8-12(16)13(10)17-14/h2,7-8,17H,1,3-6,9H2.
What are the key properties of 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline?
5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline has a molecular weight of 372.10 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3a-prop-2-enyl-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazoline is sourced from PubChem (CID 134839434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).