7-bromo-1-N-methylisoquinoline-1,5-diamine

C10H10BrN3 — CID 82570476

IUPAC7-bromo-1-N-methylisoquinoline-1,5-diamine
SMILESCNc1nccc2c(N)cc(Br)cc12
InChIInChI=1S/C10H10BrN3/c1-13-10-8-4-6(11)5-9(12)7(8)2-3-14-10/h2-5H,12H2,1H3,(H,13,14)
InChIKeyRXNFQUBZZLPZCX-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.62
Rot. Bonds1

About 7-bromo-1-N-methylisoquinoline-1,5-diamine

7-bromo-1-N-methylisoquinoline-1,5-diamine (PubChem CID 82570476) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 7-bromo-1-N-methylisoquinoline-1,5-diamine.

Molecular Properties

Compound Name7-bromo-1-N-methylisoquinoline-1,5-diamine
PubChem CID82570476
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name7-bromo-1-N-methylisoquinoline-1,5-diamine
SMILESCNc1nccc2c(N)cc(Br)cc12
InChIInChI=1S/C10H10BrN3/c1-13-10-8-4-6(11)5-9(12)7(8)2-3-14-10/h2-5H,12H2,1H3,(H,13,14)
InChIKeyRXNFQUBZZLPZCX-UHFFFAOYSA-N
XLogP2.62
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-N-methylisoquinoline-1,5-diamine?
The IUPAC name of 7-bromo-1-N-methylisoquinoline-1,5-diamine (CID 82570476) is 7-bromo-1-N-methylisoquinoline-1,5-diamine.
What is the SMILES notation for 7-bromo-1-N-methylisoquinoline-1,5-diamine?
The canonical SMILES for 7-bromo-1-N-methylisoquinoline-1,5-diamine is CNc1nccc2c(N)cc(Br)cc12.
What is the InChIKey of 7-bromo-1-N-methylisoquinoline-1,5-diamine?
The InChIKey is RXNFQUBZZLPZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-13-10-8-4-6(11)5-9(12)7(8)2-3-14-10/h2-5H,12H2,1H3,(H,13,14).
What are the key properties of 7-bromo-1-N-methylisoquinoline-1,5-diamine?
7-bromo-1-N-methylisoquinoline-1,5-diamine has a molecular weight of 252.12 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-N-methylisoquinoline-1,5-diamine is sourced from PubChem (CID 82570476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).