4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione

C17H11NO5 — CID 14424190

IUPAC4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,19H,9H2
InChIKeyDTPSARKNAWTQMH-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.87
Rot. Bonds3

About 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione

4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione (PubChem CID 14424190) has the molecular formula C17H11NO5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione
PubChem CID14424190
Molecular FormulaC17H11NO5
Molecular Weight309.28 g/mol
Exact Mass309.06
IUPAC Name4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,19H,9H2
InChIKeyDTPSARKNAWTQMH-UHFFFAOYSA-N
XLogP2.87
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione (CID 14424190) is 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione?
The InChIKey is DTPSARKNAWTQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5/c19-15-12-3-1-2-4-13(12)16(20)17(21)14(15)9-10-5-7-11(8-6-10)18(22)23/h1-8,19H,9H2.
What are the key properties of 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione has a molecular weight of 309.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 14424190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).