5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid

C7H11N3O2 — CID 141270377

IUPAC5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
SMILESNC1C(C(=O)O)=CC=CC1(N)N
InChIInChI=1S/C7H11N3O2/c8-5-4(6(11)12)2-1-3-7(5,9)10/h1-3,5H,8-10H2,(H,11,12)
InChIKeyXUQWLRHSNBXQGE-UHFFFAOYSA-N
MW169.18 g/mol
LogP-1.49
Rot. Bonds1

About 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid

5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 141270377) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID141270377
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
SMILESNC1C(C(=O)O)=CC=CC1(N)N
InChIInChI=1S/C7H11N3O2/c8-5-4(6(11)12)2-1-3-7(5,9)10/h1-3,5H,8-10H2,(H,11,12)
InChIKeyXUQWLRHSNBXQGE-UHFFFAOYSA-N
XLogP-1.49
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid (CID 141270377) is 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid is NC1C(C(=O)O)=CC=CC1(N)N.
What is the InChIKey of 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XUQWLRHSNBXQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c8-5-4(6(11)12)2-1-3-7(5,9)10/h1-3,5H,8-10H2,(H,11,12).
What are the key properties of 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid?
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of -1.49, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 141270377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).