15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid

C16H11IO3 — CID 67528040

IUPAC15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1CCc1cccc(I)c1C2=O
InChIInChI=1S/C16H11IO3/c17-13-6-1-3-9-7-8-10-11(15(18)14(9)13)4-2-5-12(10)16(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyUVHQJFXIZDDMTR-UHFFFAOYSA-N
MW378.17 g/mol
LogP3.32
Rot. Bonds1

About 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid

15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid (PubChem CID 67528040) has the molecular formula C16H11IO3 and a molecular weight of 378.17 g/mol. Its IUPAC name is 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid.

Molecular Properties

Compound Name15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid
PubChem CID67528040
Molecular FormulaC16H11IO3
Molecular Weight378.17 g/mol
Exact Mass377.98
IUPAC Name15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid
SMILESO=C(O)c1cccc2c1CCc1cccc(I)c1C2=O
InChIInChI=1S/C16H11IO3/c17-13-6-1-3-9-7-8-10-11(15(18)14(9)13)4-2-5-12(10)16(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyUVHQJFXIZDDMTR-UHFFFAOYSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 91409133
tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-6-carboxylic acid
CID 13281341
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
9,10-dihydroanthracene-1,5-dicarboxylic acid
CID 69239993
7-hydroxy-8-oxo-6,7-dihydro-5H-naphthalene-1-carboxylic acid
CID 12676397
9H-fluorene-1-carboxylic acid;9H-fluoren-1-ylmethanol;9-oxofluorene-1-carboxylic acid
CID 158862242
5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 69410946
9,10-dihydroanthracene-1-carboxylic acid
CID 22643690
anthracene-9,10-dione;phthalic acid
CID 158904853
4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid
CID 69379153
1,2-dihydrocyclobuta[a]anthracene-5,10-dione
CID 23511070
2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid
CID 70369501

Frequently Asked Questions

What is the IUPAC name of 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid?
The IUPAC name of 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid (CID 67528040) is 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid.
What is the SMILES notation for 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid?
The canonical SMILES for 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid is O=C(O)c1cccc2c1CCc1cccc(I)c1C2=O.
What is the InChIKey of 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid?
The InChIKey is UVHQJFXIZDDMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IO3/c17-13-6-1-3-9-7-8-10-11(15(18)14(9)13)4-2-5-12(10)16(19)20/h1-6H,7-8H2,(H,19,20).
What are the key properties of 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid?
15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid has a molecular weight of 378.17 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-iodo-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carboxylic acid is sourced from PubChem (CID 67528040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).