(4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione

C18H9NO4 — CID 135588781

IUPAC(4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione
SMILESO=c1ccc2c(ccc3c(=O)c4ccccc4c(=O)c32)/c1=N/O
InChIInChI=1S/C18H9NO4/c20-14-8-7-9-10(16(14)19-23)5-6-13-15(9)18(22)12-4-2-1-3-11(12)17(13)21/h1-8,23H/b19-16-
InChIKeyROTKSRZVQDCQEQ-MNDPQUGUSA-N
MW303.27 g/mol
LogP1.39
Rot. Bonds

About (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione

(4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione (PubChem CID 135588781) has the molecular formula C18H9NO4 and a molecular weight of 303.27 g/mol. Its IUPAC name is (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione.

Molecular Properties

Compound Name(4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione
PubChem CID135588781
Molecular FormulaC18H9NO4
Molecular Weight303.27 g/mol
Exact Mass303.05
IUPAC Name(4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione
SMILESO=c1ccc2c(ccc3c(=O)c4ccccc4c(=O)c32)/c1=N/O
InChIInChI=1S/C18H9NO4/c20-14-8-7-9-10(16(14)19-23)5-6-13-15(9)18(22)12-4-2-1-3-11(12)17(13)21/h1-8,23H/b19-16-
InChIKeyROTKSRZVQDCQEQ-MNDPQUGUSA-N
XLogP1.39
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione?
The IUPAC name of (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione (CID 135588781) is (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione.
What is the SMILES notation for (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione?
The canonical SMILES for (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione is O=c1ccc2c(ccc3c(=O)c4ccccc4c(=O)c32)/c1=N/O.
What is the InChIKey of (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione?
The InChIKey is ROTKSRZVQDCQEQ-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H9NO4/c20-14-8-7-9-10(16(14)19-23)5-6-13-15(9)18(22)12-4-2-1-3-11(12)17(13)21/h1-8,23H/b19-16-.
What are the key properties of (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione?
(4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione has a molecular weight of 303.27 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyiminobenzo[a]anthracene-3,7,12-trione is sourced from PubChem (CID 135588781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).