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

C10H12INO — CID 129285873

IUPAC3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one
SMILESCC1=NC2=C(CCCC2)C(=O)C1I
InChIInChI=1S/C10H12INO/c1-6-9(11)10(13)7-4-2-3-5-8(7)12-6/h9H,2-5H2,1H3
InChIKeyJWQBCEQVJOFGBU-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.66
Rot. Bonds

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

3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one (PubChem CID 129285873) 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-3H-quinolin-4-one.

Molecular Properties

Compound Name3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one
PubChem CID129285873
Molecular FormulaC10H12INO
Molecular Weight289.12 g/mol
Exact Mass289.00
IUPAC Name3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one
SMILESCC1=NC2=C(CCCC2)C(=O)C1I
InChIInChI=1S/C10H12INO/c1-6-9(11)10(13)7-4-2-3-5-8(7)12-6/h9H,2-5H2,1H3
InChIKeyJWQBCEQVJOFGBU-UHFFFAOYSA-N
XLogP2.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-3H-quinolin-4-one?
The IUPAC name of 3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one (CID 129285873) is 3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one.
What is the SMILES notation for 3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one?
The canonical SMILES for 3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one is CC1=NC2=C(CCCC2)C(=O)C1I.
What is the InChIKey of 3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one?
The InChIKey is JWQBCEQVJOFGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO/c1-6-9(11)10(13)7-4-2-3-5-8(7)12-6/h9H,2-5H2,1H3.
What are the key properties of 3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one?
3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one has a molecular weight of 289.12 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-5,6,7,8-tetrahydro-3H-quinolin-4-one is sourced from PubChem (CID 129285873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).