4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione

C16H10N2O5 — CID 5481197

IUPAC4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O5/c19-14-11-6-1-2-7-12(11)15(20)16(21)13(14)17-9-4-3-5-10(8-9)18(22)23/h1-8,17,19H
InChIKeyFWJIFYWPDQDCEC-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.70
Rot. Bonds3

About 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione

4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione (PubChem CID 5481197) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione
PubChem CID5481197
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O5/c19-14-11-6-1-2-7-12(11)15(20)16(21)13(14)17-9-4-3-5-10(8-9)18(22)23/h1-8,17,19H
InChIKeyFWJIFYWPDQDCEC-UHFFFAOYSA-N
XLogP2.70
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-nitroanilino)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione (CID 5481197) is 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione?
The InChIKey is FWJIFYWPDQDCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-14-11-6-1-2-7-12(11)15(20)16(21)13(14)17-9-4-3-5-10(8-9)18(22)23/h1-8,17,19H.
What are the key properties of 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione?
4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione has a molecular weight of 310.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione is sourced from PubChem (CID 5481197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).