(1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone

C18H15NO2 — CID 102527613

IUPAC(1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2c(C)[n+]1[O-]
InChIInChI=1S/C18H15NO2/c1-12-15-10-6-7-11-16(15)17(13(2)19(12)21)18(20)14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyWYECEHDJTNURQA-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.32
Rot. Bonds2

About (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone

(1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone (PubChem CID 102527613) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone
PubChem CID102527613
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)c2ccccc2c(C)[n+]1[O-]
InChIInChI=1S/C18H15NO2/c1-12-15-10-6-7-11-16(15)17(13(2)19(12)21)18(20)14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyWYECEHDJTNURQA-UHFFFAOYSA-N
XLogP3.32
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;naphthalene-1,2,3,4-tetracarboxylic acid
CID 70582995
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
10-benzoylanthracene-9-carbonitrile
CID 71356838
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;ethane;toluene
CID 157406780
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
butane-2,3-diol;diphenylmethanone
CID 175235923

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone?
The IUPAC name of (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone (CID 102527613) is (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone.
What is the SMILES notation for (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone?
The canonical SMILES for (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone is Cc1c(C(=O)c2ccccc2)c2ccccc2c(C)[n+]1[O-].
What is the InChIKey of (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone?
The InChIKey is WYECEHDJTNURQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-15-10-6-7-11-16(15)17(13(2)19(12)21)18(20)14-8-4-3-5-9-14/h3-11H,1-2H3.
What are the key properties of (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone?
(1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone has a molecular weight of 277.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2-oxidoisoquinolin-2-ium-4-yl)-phenylmethanone is sourced from PubChem (CID 102527613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).