3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione

C16H9Cl2NO3 — CID 155550675

IUPAC3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H9Cl2NO3/c17-10-6-3-7-11(12(10)18)19-13-14(20)8-4-1-2-5-9(8)15(21)16(13)22/h1-7,19-20H
InChIKeyNJJMSULPWDBBNN-UHFFFAOYSA-N
MW334.16 g/mol
LogP4.10
Rot. Bonds2

About 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione

3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione (PubChem CID 155550675) has the molecular formula C16H9Cl2NO3 and a molecular weight of 334.16 g/mol. Its IUPAC name is 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione
PubChem CID155550675
Molecular FormulaC16H9Cl2NO3
Molecular Weight334.16 g/mol
Exact Mass333.00
IUPAC Name3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H9Cl2NO3/c17-10-6-3-7-11(12(10)18)19-13-14(20)8-4-1-2-5-9(8)15(21)16(13)22/h1-7,19-20H
InChIKeyNJJMSULPWDBBNN-UHFFFAOYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione (CID 155550675) is 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione?
The InChIKey is NJJMSULPWDBBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO3/c17-10-6-3-7-11(12(10)18)19-13-14(20)8-4-1-2-5-9(8)15(21)16(13)22/h1-7,19-20H.
What are the key properties of 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione?
3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione has a molecular weight of 334.16 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloroanilino)-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 155550675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).