5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one

C7H9NO4 — CID 163955755

IUPAC5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one
SMILESCC1=C(N)C(O)C(=O)C(O)=C1O
InChIInChI=1S/C7H9NO4/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5,9-11H,8H2,1H3
InChIKeySDFFZDZUZSSFOF-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.51
Rot. Bonds

About 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one

5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one (PubChem CID 163955755) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one
PubChem CID163955755
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one
SMILESCC1=C(N)C(O)C(=O)C(O)=C1O
InChIInChI=1S/C7H9NO4/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5,9-11H,8H2,1H3
InChIKeySDFFZDZUZSSFOF-UHFFFAOYSA-N
XLogP-0.51
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one (CID 163955755) is 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one is CC1=C(N)C(O)C(=O)C(O)=C1O.
What is the InChIKey of 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one?
The InChIKey is SDFFZDZUZSSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5,9-11H,8H2,1H3.
What are the key properties of 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one?
5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one has a molecular weight of 171.15 g/mol, XLogP of -0.51, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3,6-trihydroxy-4-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163955755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).