3-aminocyclopenta-1,3-diene-1-carboxylic acid

C6H7NO2 — CID 162052952

IUPAC3-aminocyclopenta-1,3-diene-1-carboxylic acid
SMILESNC1=CCC(C(=O)O)=C1
InChIInChI=1S/C6H7NO2/c7-5-2-1-4(3-5)6(8)9/h2-3H,1,7H2,(H,8,9)
InChIKeyKTIJIQKNPCDVOL-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.24
Rot. Bonds1

About 3-aminocyclopenta-1,3-diene-1-carboxylic acid

3-aminocyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 162052952) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-aminocyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-aminocyclopenta-1,3-diene-1-carboxylic acid
PubChem CID162052952
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3-aminocyclopenta-1,3-diene-1-carboxylic acid
SMILESNC1=CCC(C(=O)O)=C1
InChIInChI=1S/C6H7NO2/c7-5-2-1-4(3-5)6(8)9/h2-3H,1,7H2,(H,8,9)
InChIKeyKTIJIQKNPCDVOL-UHFFFAOYSA-N
XLogP0.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-aminocyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-aminocyclopenta-1,3-diene-1-carboxylic acid (CID 162052952) is 3-aminocyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-aminocyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-aminocyclopenta-1,3-diene-1-carboxylic acid is NC1=CCC(C(=O)O)=C1.
What is the InChIKey of 3-aminocyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is KTIJIQKNPCDVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c7-5-2-1-4(3-5)6(8)9/h2-3H,1,7H2,(H,8,9).
What are the key properties of 3-aminocyclopenta-1,3-diene-1-carboxylic acid?
3-aminocyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 125.13 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 162052952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).