trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid

C19H17NO4 — CID 44629757

IUPACtrans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C19H17NO4/c21-17-14-9-11-5-1-2-6-12(11)10-15(14)18(22)20(17)16-8-4-3-7-13(16)19(23)24/h1-2,5-6,9-10,13,16H,3-4,7-8H2,(H,23,24)/t13-,16-/m0/s1
InChIKeyRPVXICJCKYVHHZ-BBRMVZONSA-N
MW323.35 g/mol
LogP3.08
Rot. Bonds2

About trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 44629757) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID44629757
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nametrans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C19H17NO4/c21-17-14-9-11-5-1-2-6-12(11)10-15(14)18(22)20(17)16-8-4-3-7-13(16)19(23)24/h1-2,5-6,9-10,13,16H,3-4,7-8H2,(H,23,24)/t13-,16-/m0/s1
InChIKeyRPVXICJCKYVHHZ-BBRMVZONSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid (CID 44629757) is trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1N1C(=O)c2cc3ccccc3cc2C1=O.
What is the InChIKey of trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is RPVXICJCKYVHHZ-BBRMVZONSA-N. The full InChI is InChI=1S/C19H17NO4/c21-17-14-9-11-5-1-2-6-12(11)10-15(14)18(22)20(17)16-8-4-3-7-13(16)19(23)24/h1-2,5-6,9-10,13,16H,3-4,7-8H2,(H,23,24)/t13-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44629757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).