2H-cyclohepta[b]pyrrole-1-carboxylic acid

C10H9NO2 — CID 154255312

IUPAC2H-cyclohepta[b]pyrrole-1-carboxylic acid
SMILESO=C(O)N1CC=C2C=CC=CC=C21
InChIInChI=1S/C10H9NO2/c12-10(13)11-7-6-8-4-2-1-3-5-9(8)11/h1-6H,7H2,(H,12,13)
InChIKeyWKJQUJJPHGVUJM-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.92
Rot. Bonds

About 2H-cyclohepta[b]pyrrole-1-carboxylic acid

2H-cyclohepta[b]pyrrole-1-carboxylic acid (PubChem CID 154255312) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2H-cyclohepta[b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2H-cyclohepta[b]pyrrole-1-carboxylic acid
PubChem CID154255312
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2H-cyclohepta[b]pyrrole-1-carboxylic acid
SMILESO=C(O)N1CC=C2C=CC=CC=C21
InChIInChI=1S/C10H9NO2/c12-10(13)11-7-6-8-4-2-1-3-5-9(8)11/h1-6H,7H2,(H,12,13)
InChIKeyWKJQUJJPHGVUJM-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-tert-butyl-2H-pyridine-1-carboxylic acid
CID 68931606
1,3-Dimethyl-4-prop-1-enyl-2,5-dihydropyrrol-1-ium-1-carboxylic acid
CID 91589303
methyl 2H-cyclohepta[b]pyrrole-1-carboxylate
CID 141147808
2H-cyclohepta[b]pyrrole-1-carbaldehyde
CID 141147810
2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 153896634
1H-cyclohepta[c]pyrrole-2-carboxylic acid
CID 153918323
2H-indeno[1,2-b]pyrrole-1-carboxylic acid
CID 154206140
Cyclopenta[g]quinoline-1-carboxylic acid
CID 157335763
2,5-Diazatricyclo[7.5.0.02,7]tetradeca-1(14),3,6,8,10,12-hexaene-5-carboxylic acid
CID 162211320
2-Tert-butylazepine-1-carboxylic acid
CID 174526264
2,4,6-trimethyl-2H-pyridine-1-carboxylic acid
CID 175821443
5H-quinoline-1-carboxylic acid
CID 136735918

Frequently Asked Questions

What is the IUPAC name of 2H-cyclohepta[b]pyrrole-1-carboxylic acid?
The IUPAC name of 2H-cyclohepta[b]pyrrole-1-carboxylic acid (CID 154255312) is 2H-cyclohepta[b]pyrrole-1-carboxylic acid.
What is the SMILES notation for 2H-cyclohepta[b]pyrrole-1-carboxylic acid?
The canonical SMILES for 2H-cyclohepta[b]pyrrole-1-carboxylic acid is O=C(O)N1CC=C2C=CC=CC=C21.
What is the InChIKey of 2H-cyclohepta[b]pyrrole-1-carboxylic acid?
The InChIKey is WKJQUJJPHGVUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-10(13)11-7-6-8-4-2-1-3-5-9(8)11/h1-6H,7H2,(H,12,13).
What are the key properties of 2H-cyclohepta[b]pyrrole-1-carboxylic acid?
2H-cyclohepta[b]pyrrole-1-carboxylic acid has a molecular weight of 175.19 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-cyclohepta[b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 154255312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).