1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione

C18H11N3O6 — CID 162649199

IUPAC1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccnc3[N+](=O)[O-])cc21
InChIInChI=1S/C18H11N3O6/c22-12-3-1-2-10-14(12)17(25)15-11(16(10)24)6-9(7-13(15)23)8-20-5-4-19-18(20)21(26)27/h1-7,22-23H,8H2
InChIKeyQJIAPUZNFXQSHT-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.03
Rot. Bonds3

About 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione

1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione (PubChem CID 162649199) has the molecular formula C18H11N3O6 and a molecular weight of 365.30 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
PubChem CID162649199
Molecular FormulaC18H11N3O6
Molecular Weight365.30 g/mol
Exact Mass365.06
IUPAC Name1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccnc3[N+](=O)[O-])cc21
InChIInChI=1S/C18H11N3O6/c22-12-3-1-2-10-14(12)17(25)15-11(16(10)24)6-9(7-13(15)23)8-20-5-4-19-18(20)21(26)27/h1-7,22-23H,8H2
InChIKeyQJIAPUZNFXQSHT-UHFFFAOYSA-N
XLogP2.03
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione (CID 162649199) is 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccnc3[N+](=O)[O-])cc21.
What is the InChIKey of 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
The InChIKey is QJIAPUZNFXQSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O6/c22-12-3-1-2-10-14(12)17(25)15-11(16(10)24)6-9(7-13(15)23)8-20-5-4-19-18(20)21(26)27/h1-7,22-23H,8H2.
What are the key properties of 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione has a molecular weight of 365.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-[(2-nitroimidazol-1-yl)methyl]anthracene-9,10-dione is sourced from PubChem (CID 162649199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).