2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid

C13H13NO3 — CID 12852673

IUPAC2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
SMILESCCc1c2cccccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C13H13NO3/c1-2-9-10-6-4-3-5-7-11(10)14(13(9)17)8-12(15)16/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyNMCDRUQQMMWHRA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.60
Rot. Bonds3

About 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid

2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid (PubChem CID 12852673) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
PubChem CID12852673
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
SMILESCCc1c2cccccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C13H13NO3/c1-2-9-10-6-4-3-5-7-11(10)14(13(9)17)8-12(15)16/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyNMCDRUQQMMWHRA-UHFFFAOYSA-N
XLogP1.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid (CID 12852673) is 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid is CCc1c2cccccc-2n(CC(=O)O)c1=O.
What is the InChIKey of 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The InChIKey is NMCDRUQQMMWHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-9-10-6-4-3-5-7-11(10)14(13(9)17)8-12(15)16/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid has a molecular weight of 231.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid is sourced from PubChem (CID 12852673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).