1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione

C21H17NO4 — CID 139967581

IUPAC1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione
SMILESCC1C=CC=CC1(N)Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17NO4/c1-12-6-4-5-11-21(12,22)26-16-10-9-15(23)17-18(16)20(25)14-8-3-2-7-13(14)19(17)24/h2-12,23H,22H2,1H3
InChIKeyBKXZDZAYHZQXLI-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.96
Rot. Bonds2

About 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione

1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione (PubChem CID 139967581) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione
PubChem CID139967581
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione
SMILESCC1C=CC=CC1(N)Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17NO4/c1-12-6-4-5-11-21(12,22)26-16-10-9-15(23)17-18(16)20(25)14-8-3-2-7-13(14)19(17)24/h2-12,23H,22H2,1H3
InChIKeyBKXZDZAYHZQXLI-UHFFFAOYSA-N
XLogP2.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione (CID 139967581) is 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione is CC1C=CC=CC1(N)Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione?
The InChIKey is BKXZDZAYHZQXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-12-6-4-5-11-21(12,22)26-16-10-9-15(23)17-18(16)20(25)14-8-3-2-7-13(14)19(17)24/h2-12,23H,22H2,1H3.
What are the key properties of 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione?
1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione has a molecular weight of 347.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)oxy-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 139967581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).