1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid

C12H9NO5 — CID 12852661

IUPAC1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid
SMILESO=C(O)Cn1c2cccccc-2c(C(=O)O)c1=O
InChIInChI=1S/C12H9NO5/c14-9(15)6-13-8-5-3-1-2-4-7(8)10(11(13)16)12(17)18/h1-5H,6H2,(H,14,15)(H,17,18)
InChIKeyFLZOQRZGKZMKJW-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.74
Rot. Bonds3

About 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid

1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid (PubChem CID 12852661) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid
PubChem CID12852661
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid
SMILESO=C(O)Cn1c2cccccc-2c(C(=O)O)c1=O
InChIInChI=1S/C12H9NO5/c14-9(15)6-13-8-5-3-1-2-4-7(8)10(11(13)16)12(17)18/h1-5H,6H2,(H,14,15)(H,17,18)
InChIKeyFLZOQRZGKZMKJW-UHFFFAOYSA-N
XLogP0.74
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid (CID 12852661) is 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid is O=C(O)Cn1c2cccccc-2c(C(=O)O)c1=O.
What is the InChIKey of 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid?
The InChIKey is FLZOQRZGKZMKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-9(15)6-13-8-5-3-1-2-4-7(8)10(11(13)16)12(17)18/h1-5H,6H2,(H,14,15)(H,17,18).
What are the key properties of 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid?
1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-2-oxocyclohepta[b]pyrrole-3-carboxylic acid is sourced from PubChem (CID 12852661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).