7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C10H12BrN3 — CID 10422416

IUPAC7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C10H12BrN3/c11-9-2-1-7-3-4-14(10(12)13)6-8(7)5-9/h1-2,5H,3-4,6H2,(H3,12,13)
InChIKeyICLLENNEPRZLAP-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.70
Rot. Bonds

About 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide

7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 10422416) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID10422416
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C10H12BrN3/c11-9-2-1-7-3-4-14(10(12)13)6-8(7)5-9/h1-2,5H,3-4,6H2,(H3,12,13)
InChIKeyICLLENNEPRZLAP-UHFFFAOYSA-N
XLogP1.70
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 10422416) is 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N)N1CCc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is ICLLENNEPRZLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c11-9-2-1-7-3-4-14(10(12)13)6-8(7)5-9/h1-2,5H,3-4,6H2,(H3,12,13).
What are the key properties of 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 254.13 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 10422416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).