6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid

C7H7NO3 — CID 18314392

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

About 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid

6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 18314392) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID18314392
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CC(=O)CC=C1C(=O)O
InChIInChI=1S/C7H7NO3/c8-6-3-4(9)1-2-5(6)7(10)11/h2-3H,1,8H2,(H,10,11)
InChIKeyCTQCCGDQXIPFEA-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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Related Compounds

6-Amino-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 118190062
6-Amino-3-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 139418711
(5s,6s)-6-Amino-5-hydroxy-cyclohexa-1,5-dienecarboxylic acid
CID 132279992
6-Amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid
CID 20512354
6-Amino-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
CID 67312336
6-Aminocyclohexa-1,5-diene-1-carboxylic acid
CID 68311737
6-Amino-4-iodocyclohexa-1,5-diene-1-carboxylic acid
CID 122494507
6-Diazenylcyclohexa-1,5-diene-1-carboxylic acid
CID 126517565
(E)-2-[(E)-1-aminoprop-1-enyl]-3-methylpent-2-enoic acid
CID 134554961
4-Amino-1lambda3-iodacyclohexa-2,4,6-triene-3-carboxylic acid
CID 142693644
(3E)-6-amino-3-[(2Z)-penta-2,4-dienylidene]cyclohexa-1,5-diene-1-carboxylic acid
CID 143259262
7-Amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid
CID 143307446

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid (CID 18314392) is 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid is NC1=CC(=O)CC=C1C(=O)O.
What is the InChIKey of 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CTQCCGDQXIPFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c8-6-3-4(9)1-2-5(6)7(10)11/h2-3H,1,8H2,(H,10,11).
What are the key properties of 6-amino-4-oxocyclohexa-1,5-diene-1-carboxylic acid?
6-amino-4-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-4-oxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 18314392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).