1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol

C17H21IO3 — CID 123134198

IUPAC1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol
SMILESCc1cc(I)c(C)c(C)c1C.Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H13I.C7H8O3/c1-6-5-10(11)9(4)8(3)7(6)2;1-4-2-5(8)7(10)6(9)3-4/h5H,1-4H3;2-3,8-10H,1H3
InChIKeyJLQIMUYZXJKBKG-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.64
Rot. Bonds

About 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol

1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol (PubChem CID 123134198) has the molecular formula C17H21IO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol.

Molecular Properties

Compound Name1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol
PubChem CID123134198
Molecular FormulaC17H21IO3
Molecular Weight400.26 g/mol
Exact Mass400.05
IUPAC Name1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol
SMILESCc1cc(I)c(C)c(C)c1C.Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H13I.C7H8O3/c1-6-5-10(11)9(4)8(3)7(6)2;1-4-2-5(8)7(10)6(9)3-4/h5H,1-4H3;2-3,8-10H,1H3
InChIKeyJLQIMUYZXJKBKG-UHFFFAOYSA-N
XLogP4.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethylbenzene-1,2-diol;3,4,5-trimethylbenzene-1,2-diol
CID 22492701
2,6-diiodo-4-methylphenol
CID 4541084
2,6-dimethylphenol;2,3,5-trimethylphenol
CID 69435633
2,3,5-trimethylphenol;2,3,6-trimethylphenol
CID 70540570
1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134216
6-(2-hydroxy-3,4,5-trimethylphenyl)-2,3,4-trimethylphenol
CID 18674738
ethane;3-fluoro-2,5-dimethylphenol
CID 142108626
1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,4,5-trimethylbenzene
CID 153368730
2,4-dimethyl-6-(2,3,5-trimethylphenyl)phenol
CID 90291954
methylimino(oxo)methane;2,3,5-trimethylphenol
CID 175431891
(6-iodo-2,3,4-trimethylbenzoyl)azanide;yttrium
CID 59954371
(2-hydroxy-3-iodo-5-methylphenyl)boronic acid
CID 130141621

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol?
The IUPAC name of 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol (CID 123134198) is 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol.
What is the SMILES notation for 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol?
The canonical SMILES for 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol is Cc1cc(I)c(C)c(C)c1C.Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol?
The InChIKey is JLQIMUYZXJKBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I.C7H8O3/c1-6-5-10(11)9(4)8(3)7(6)2;1-4-2-5(8)7(10)6(9)3-4/h5H,1-4H3;2-3,8-10H,1H3.
What are the key properties of 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol?
1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol has a molecular weight of 400.26 g/mol, XLogP of 4.64, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3,4,5-tetramethylbenzene;5-methylbenzene-1,2,3-triol is sourced from PubChem (CID 123134198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).