2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione

C16H10ClNO3 — CID 3626997

IUPAC2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccccc2O)C(=O)c2ccccc21
InChIInChI=1S/C16H10ClNO3/c17-13-14(18-11-7-3-4-8-12(11)19)16(21)10-6-2-1-5-9(10)15(13)20/h1-8,18-19H
InChIKeyVCFUZBMYVIQWFK-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.33
Rot. Bonds2

About 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione

2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione (PubChem CID 3626997) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
PubChem CID3626997
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccccc2O)C(=O)c2ccccc21
InChIInChI=1S/C16H10ClNO3/c17-13-14(18-11-7-3-4-8-12(11)19)16(21)10-6-2-1-5-9(10)15(13)20/h1-8,18-19H
InChIKeyVCFUZBMYVIQWFK-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione (CID 3626997) is 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2ccccc2O)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione?
The InChIKey is VCFUZBMYVIQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-13-14(18-11-7-3-4-8-12(11)19)16(21)10-6-2-1-5-9(10)15(13)20/h1-8,18-19H.
What are the key properties of 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione?
2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione has a molecular weight of 299.71 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 3626997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).