6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid

C7H7NO3 — CID 20512354

IUPAC6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CCC(=O)C=C1C(=O)O
InChIInChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h2-3H,1,8H2,(H,10,11)
InChIKeyOATZXXWGEQZWSM-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.19
Rot. Bonds1

About 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid

6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 20512354) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID20512354
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CCC(=O)C=C1C(=O)O
InChIInChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h2-3H,1,8H2,(H,10,11)
InChIKeyOATZXXWGEQZWSM-UHFFFAOYSA-N
XLogP-0.19
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid (CID 20512354) is 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid is NC1=CCC(=O)C=C1C(=O)O.
What is the InChIKey of 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is OATZXXWGEQZWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h2-3H,1,8H2,(H,10,11).
What are the key properties of 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 20512354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).