ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine

C14H19I2N — CID 91217400

IUPACethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine
SMILESCC.II.c1ccc2c(c1)CC1=C2CNCC1
InChIInChI=1S/C12H13N.C2H6.I2/c1-2-4-11-9(3-1)7-10-5-6-13-8-12(10)11;2*1-2/h1-4,13H,5-8H2;1-2H3;
InChIKeyWKNSMPNZPNJPAN-UHFFFAOYSA-N
MW455.12 g/mol
LogP4.79
Rot. Bonds

About ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine

ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine (PubChem CID 91217400) has the molecular formula C14H19I2N and a molecular weight of 455.12 g/mol. Its IUPAC name is ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine.

Molecular Properties

Compound Nameethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine
PubChem CID91217400
Molecular FormulaC14H19I2N
Molecular Weight455.12 g/mol
Exact Mass454.96
IUPAC Nameethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine
SMILESCC.II.c1ccc2c(c1)CC1=C2CNCC1
InChIInChI=1S/C12H13N.C2H6.I2/c1-2-4-11-9(3-1)7-10-5-6-13-8-12(10)11;2*1-2/h1-4,13H,5-8H2;1-2H3;
InChIKeyWKNSMPNZPNJPAN-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.12
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine?
The IUPAC name of ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine (CID 91217400) is ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine.
What is the SMILES notation for ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine?
The canonical SMILES for ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine is CC.II.c1ccc2c(c1)CC1=C2CNCC1.
What is the InChIKey of ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine?
The InChIKey is WKNSMPNZPNJPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C2H6.I2/c1-2-4-11-9(3-1)7-10-5-6-13-8-12(10)11;2*1-2/h1-4,13H,5-8H2;1-2H3;.
What are the key properties of ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine?
ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine has a molecular weight of 455.12 g/mol, XLogP of 4.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular iodine;2,3,4,5-tetrahydro-1H-indeno[1,2-c]pyridine is sourced from PubChem (CID 91217400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).