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

C16H10ClNO3 — CID 4247627

IUPAC2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)c2ccccc21
InChIInChI=1S/C16H10ClNO3/c17-13-14(18-9-4-3-5-10(19)8-9)16(21)12-7-2-1-6-11(12)15(13)20/h1-8,18-19H
InChIKeyXCMJGNUGOYSYEP-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.33
Rot. Bonds2

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

2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione (PubChem CID 4247627) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione
PubChem CID4247627
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)c2ccccc21
InChIInChI=1S/C16H10ClNO3/c17-13-14(18-9-4-3-5-10(19)8-9)16(21)12-7-2-1-6-11(12)15(13)20/h1-8,18-19H
InChIKeyXCMJGNUGOYSYEP-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione (CID 4247627) is 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione?
The InChIKey is XCMJGNUGOYSYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-13-14(18-9-4-3-5-10(19)8-9)16(21)12-7-2-1-6-11(12)15(13)20/h1-8,18-19H.
What are the key properties of 2-chloro-3-(3-hydroxyanilino)naphthalene-1,4-dione?
2-chloro-3-(3-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-(3-hydroxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 4247627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).