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

C12H8N2O3 — CID 12852683

IUPAC2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
SMILESN#Cc1c2cccccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C12H8N2O3/c13-6-9-8-4-2-1-3-5-10(8)14(12(9)17)7-11(15)16/h1-5H,7H2,(H,15,16)
InChIKeyPMGIHDATCLNLQW-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.91
Rot. Bonds2

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

2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid (PubChem CID 12852683) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
PubChem CID12852683
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
SMILESN#Cc1c2cccccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C12H8N2O3/c13-6-9-8-4-2-1-3-5-10(8)14(12(9)17)7-11(15)16/h1-5H,7H2,(H,15,16)
InChIKeyPMGIHDATCLNLQW-UHFFFAOYSA-N
XLogP0.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid (CID 12852683) is 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid is N#Cc1c2cccccc-2n(CC(=O)O)c1=O.
What is the InChIKey of 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The InChIKey is PMGIHDATCLNLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c13-6-9-8-4-2-1-3-5-10(8)14(12(9)17)7-11(15)16/h1-5H,7H2,(H,15,16).
What are the key properties of 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid has a molecular weight of 228.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid is sourced from PubChem (CID 12852683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).