2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione

C14H7ClINO3 — CID 88682917

IUPAC2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NI)c(Cl)cc(O)c21
InChIInChI=1S/C14H7ClINO3/c15-8-5-9(18)10-11(12(8)17-16)14(20)7-4-2-1-3-6(7)13(10)19/h1-5,17-18H
InChIKeyIJTPYIXIPDBXFX-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.58
Rot. Bonds1

About 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione

2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione (PubChem CID 88682917) has the molecular formula C14H7ClINO3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione
PubChem CID88682917
Molecular FormulaC14H7ClINO3
Molecular Weight399.57 g/mol
Exact Mass398.92
IUPAC Name2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NI)c(Cl)cc(O)c21
InChIInChI=1S/C14H7ClINO3/c15-8-5-9(18)10-11(12(8)17-16)14(20)7-4-2-1-3-6(7)13(10)19/h1-5,17-18H
InChIKeyIJTPYIXIPDBXFX-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione?
The IUPAC name of 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione (CID 88682917) is 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione.
What is the SMILES notation for 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione?
The canonical SMILES for 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NI)c(Cl)cc(O)c21.
What is the InChIKey of 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione?
The InChIKey is IJTPYIXIPDBXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClINO3/c15-8-5-9(18)10-11(12(8)17-16)14(20)7-4-2-1-3-6(7)13(10)19/h1-5,17-18H.
What are the key properties of 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione?
2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione has a molecular weight of 399.57 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-1-(iodoamino)anthracene-9,10-dione is sourced from PubChem (CID 88682917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).