3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one

C10H12INO — CID 129285871

IUPAC3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1I)CCCC2
InChIInChI=1S/C10H12INO/c1-6-9(11)10(13)7-4-2-3-5-8(7)12-6/h2-5H2,1H3,(H,12,13)
InChIKeyJFULRCBACVNWIV-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.17
Rot. Bonds

About 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one

3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one (PubChem CID 129285871) has the molecular formula C10H12INO and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID129285871
Molecular FormulaC10H12INO
Molecular Weight289.12 g/mol
Exact Mass289.00
IUPAC Name3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1I)CCCC2
InChIInChI=1S/C10H12INO/c1-6-9(11)10(13)7-4-2-3-5-8(7)12-6/h2-5H2,1H3,(H,12,13)
InChIKeyJFULRCBACVNWIV-UHFFFAOYSA-N
XLogP2.17
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.17
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 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The IUPAC name of 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one (CID 129285871) is 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The canonical SMILES for 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one is Cc1[nH]c2c(c(=O)c1I)CCCC2.
What is the InChIKey of 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The InChIKey is JFULRCBACVNWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO/c1-6-9(11)10(13)7-4-2-3-5-8(7)12-6/h2-5H2,1H3,(H,12,13).
What are the key properties of 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one has a molecular weight of 289.12 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one is sourced from PubChem (CID 129285871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).