1,4-dihydroxy-2-nitroanthracene-9,10-dione

C14H7NO6 — CID 3678450

IUPAC1,4-dihydroxy-2-nitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c([N+](=O)[O-])cc(O)c21
InChIInChI=1S/C14H7NO6/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,16,19H
InChIKeyXFCZXCPTORHUIY-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.78
Rot. Bonds1

About 1,4-dihydroxy-2-nitroanthracene-9,10-dione

1,4-dihydroxy-2-nitroanthracene-9,10-dione (PubChem CID 3678450) has the molecular formula C14H7NO6 and a molecular weight of 285.21 g/mol. Its IUPAC name is 1,4-dihydroxy-2-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2-nitroanthracene-9,10-dione
PubChem CID3678450
Molecular FormulaC14H7NO6
Molecular Weight285.21 g/mol
Exact Mass285.03
IUPAC Name1,4-dihydroxy-2-nitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c([N+](=O)[O-])cc(O)c21
InChIInChI=1S/C14H7NO6/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,16,19H
InChIKeyXFCZXCPTORHUIY-UHFFFAOYSA-N
XLogP1.78
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 1,4-dihydroxy-2-nitroanthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2-nitroanthracene-9,10-dione (CID 3678450) is 1,4-dihydroxy-2-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2-nitroanthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2-nitroanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c([N+](=O)[O-])cc(O)c21.
What is the InChIKey of 1,4-dihydroxy-2-nitroanthracene-9,10-dione?
The InChIKey is XFCZXCPTORHUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO6/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,16,19H.
What are the key properties of 1,4-dihydroxy-2-nitroanthracene-9,10-dione?
1,4-dihydroxy-2-nitroanthracene-9,10-dione has a molecular weight of 285.21 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-nitroanthracene-9,10-dione is sourced from PubChem (CID 3678450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).