ethane;isoquinoline;hydroiodide

C11H14IN — CID 153349858

IUPACethane;isoquinoline;hydroiodide
SMILESCC.I.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C2H6.HI/c1-2-4-9-7-10-6-5-8(9)3-1;1-2;/h1-7H;1-2H3;1H
InChIKeyXPXBKMUHQLOOJV-UHFFFAOYSA-N
MW287.14 g/mol
LogP3.88
Rot. Bonds

About ethane;isoquinoline;hydroiodide

ethane;isoquinoline;hydroiodide (PubChem CID 153349858) has the molecular formula C11H14IN and a molecular weight of 287.14 g/mol. Its IUPAC name is ethane;isoquinoline;hydroiodide.

Molecular Properties

Compound Nameethane;isoquinoline;hydroiodide
PubChem CID153349858
Molecular FormulaC11H14IN
Molecular Weight287.14 g/mol
Exact Mass287.02
IUPAC Nameethane;isoquinoline;hydroiodide
SMILESCC.I.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C2H6.HI/c1-2-4-9-7-10-6-5-8(9)3-1;1-2;/h1-7H;1-2H3;1H
InChIKeyXPXBKMUHQLOOJV-UHFFFAOYSA-N
XLogP3.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

isoquinoline;1,3,5-triazine
CID 175198893
hydroxylamine;isoquinoline
CID 158472415
isoquinoline;prop-1-ene
CID 142462490
dichloroiron;isoquinoline
CID 157065360
acetic acid;isoquinoline
CID 66713221
fluoroboronic acid;isoquinoline
CID 172796468
isoquinoline;1,2,2-triphenylethenylbenzene
CID 159280629
6-naphthalen-2-ylisoquinoline
CID 59724414
isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate
CID 139165945
9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
CID 91751532
1H-imidazole;isoquinoline
CID 67481109
but-2-enedioic acid;isoquinoline
CID 66628488

Frequently Asked Questions

What is the IUPAC name of ethane;isoquinoline;hydroiodide?
The IUPAC name of ethane;isoquinoline;hydroiodide (CID 153349858) is ethane;isoquinoline;hydroiodide.
What is the SMILES notation for ethane;isoquinoline;hydroiodide?
The canonical SMILES for ethane;isoquinoline;hydroiodide is CC.I.c1ccc2cnccc2c1.
What is the InChIKey of ethane;isoquinoline;hydroiodide?
The InChIKey is XPXBKMUHQLOOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C2H6.HI/c1-2-4-9-7-10-6-5-8(9)3-1;1-2;/h1-7H;1-2H3;1H.
What are the key properties of ethane;isoquinoline;hydroiodide?
ethane;isoquinoline;hydroiodide has a molecular weight of 287.14 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isoquinoline;hydroiodide is sourced from PubChem (CID 153349858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).