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

C16H10ClNO3 — CID 155522616

IUPAC3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1ccccc1Cl
InChIInChI=1S/C16H10ClNO3/c17-11-7-3-4-8-12(11)18-13-14(19)9-5-1-2-6-10(9)15(20)16(13)21/h1-8,18-19H
InChIKeyOOYGSSBRXSRKSR-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.44
Rot. Bonds2

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

3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione (PubChem CID 155522616) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione
PubChem CID155522616
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1ccccc1Cl
InChIInChI=1S/C16H10ClNO3/c17-11-7-3-4-8-12(11)18-13-14(19)9-5-1-2-6-10(9)15(20)16(13)21/h1-8,18-19H
InChIKeyOOYGSSBRXSRKSR-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.44
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-chloroanilino)-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione (CID 155522616) is 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione?
The InChIKey is OOYGSSBRXSRKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-11-7-3-4-8-12(11)18-13-14(19)9-5-1-2-6-10(9)15(20)16(13)21/h1-8,18-19H.
What are the key properties of 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione?
3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione has a molecular weight of 299.71 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 155522616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).