5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline

C15H15Br2N — CID 15472975

IUPAC5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline
SMILESC=CCC1c2c(Br)ccc(Br)c2C=CN1CC=C
InChIInChI=1S/C15H15Br2N/c1-3-5-14-15-11(8-10-18(14)9-4-2)12(16)6-7-13(15)17/h3-4,6-8,10,14H,1-2,5,9H2
InChIKeyHBQRVYNRUFXXKM-UHFFFAOYSA-N
MW369.10 g/mol
LogP5.30
Rot. Bonds4

About 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline

5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline (PubChem CID 15472975) has the molecular formula C15H15Br2N and a molecular weight of 369.10 g/mol. Its IUPAC name is 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline.

Molecular Properties

Compound Name5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline
PubChem CID15472975
Molecular FormulaC15H15Br2N
Molecular Weight369.10 g/mol
Exact Mass366.96
IUPAC Name5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline
SMILESC=CCC1c2c(Br)ccc(Br)c2C=CN1CC=C
InChIInChI=1S/C15H15Br2N/c1-3-5-14-15-11(8-10-18(14)9-4-2)12(16)6-7-13(15)17/h3-4,6-8,10,14H,1-2,5,9H2
InChIKeyHBQRVYNRUFXXKM-UHFFFAOYSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.10
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline?
The IUPAC name of 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline (CID 15472975) is 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline.
What is the SMILES notation for 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline?
The canonical SMILES for 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline is C=CCC1c2c(Br)ccc(Br)c2C=CN1CC=C.
What is the InChIKey of 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline?
The InChIKey is HBQRVYNRUFXXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N/c1-3-5-14-15-11(8-10-18(14)9-4-2)12(16)6-7-13(15)17/h3-4,6-8,10,14H,1-2,5,9H2.
What are the key properties of 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline?
5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline has a molecular weight of 369.10 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibromo-1,2-bis(prop-2-enyl)-1H-isoquinoline is sourced from PubChem (CID 15472975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).