ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite

C18H21IO3 — CID 142848425

IUPACethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite
SMILESCC.CC.Cc1c2ccc(=O)cc-2oc2cc(OI)ccc12
InChIInChI=1S/C14H9IO3.2C2H6/c1-8-11-4-2-9(16)6-13(11)17-14-7-10(18-15)3-5-12(8)14;2*1-2/h2-7H,1H3;2*1-2H3
InChIKeyIAUSEHGEENNKFR-UHFFFAOYSA-N
MW412.27 g/mol
LogP5.99
Rot. Bonds1

About ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite

ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite (PubChem CID 142848425) has the molecular formula C18H21IO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite.

Molecular Properties

Compound Nameethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite
PubChem CID142848425
Molecular FormulaC18H21IO3
Molecular Weight412.27 g/mol
Exact Mass412.05
IUPAC Nameethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite
SMILESCC.CC.Cc1c2ccc(=O)cc-2oc2cc(OI)ccc12
InChIInChI=1S/C14H9IO3.2C2H6/c1-8-11-4-2-9(16)6-13(11)17-14-7-10(18-15)3-5-12(8)14;2*1-2/h2-7H,1H3;2*1-2H3
InChIKeyIAUSEHGEENNKFR-UHFFFAOYSA-N
XLogP5.99
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 59103456
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
CID 156565290
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313

Frequently Asked Questions

What is the IUPAC name of ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite?
The IUPAC name of ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite (CID 142848425) is ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite.
What is the SMILES notation for ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite?
The canonical SMILES for ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite is CC.CC.Cc1c2ccc(=O)cc-2oc2cc(OI)ccc12.
What is the InChIKey of ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite?
The InChIKey is IAUSEHGEENNKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IO3.2C2H6/c1-8-11-4-2-9(16)6-13(11)17-14-7-10(18-15)3-5-12(8)14;2*1-2/h2-7H,1H3;2*1-2H3.
What are the key properties of ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite?
ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite has a molecular weight of 412.27 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite is sourced from PubChem (CID 142848425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).