3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione

C17H13NO3 — CID 151542512

IUPAC3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione
SMILESCC1=C(Nc2ccccc2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C17H13NO3/c1-10-15(18-11-6-3-2-4-7-11)17(21)14-12(16(10)20)8-5-9-13(14)19/h2-9,18-19H,1H3
InChIKeyPYTRJCPZRVAPEH-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.16
Rot. Bonds2

About 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione

3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione (PubChem CID 151542512) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID151542512
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione
SMILESCC1=C(Nc2ccccc2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C17H13NO3/c1-10-15(18-11-6-3-2-4-7-11)17(21)14-12(16(10)20)8-5-9-13(14)19/h2-9,18-19H,1H3
InChIKeyPYTRJCPZRVAPEH-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione?
The IUPAC name of 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione (CID 151542512) is 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione is CC1=C(Nc2ccccc2)C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione?
The InChIKey is PYTRJCPZRVAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-10-15(18-11-6-3-2-4-7-11)17(21)14-12(16(10)20)8-5-9-13(14)19/h2-9,18-19H,1H3.
What are the key properties of 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione?
3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione has a molecular weight of 279.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-hydroxy-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 151542512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).