1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione

C19H13N3O6 — CID 162675525

IUPAC1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
SMILESCc1ncc([N+](=O)[O-])n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H13N3O6/c1-9-20-7-15(22(27)28)21(9)8-10-5-12-17(14(24)6-10)19(26)16-11(18(12)25)3-2-4-13(16)23/h2-7,23-24H,8H2,1H3
InChIKeyULPKEYMHZXCYSL-UHFFFAOYSA-N
MW379.33 g/mol
LogP2.33
Rot. Bonds3

About 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione

1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione (PubChem CID 162675525) has the molecular formula C19H13N3O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
PubChem CID162675525
Molecular FormulaC19H13N3O6
Molecular Weight379.33 g/mol
Exact Mass379.08
IUPAC Name1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
SMILESCc1ncc([N+](=O)[O-])n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H13N3O6/c1-9-20-7-15(22(27)28)21(9)8-10-5-12-17(14(24)6-10)19(26)16-11(18(12)25)3-2-4-13(16)23/h2-7,23-24H,8H2,1H3
InChIKeyULPKEYMHZXCYSL-UHFFFAOYSA-N
XLogP2.33
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.33
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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Related Compounds

CID 14563141
CID 14563141
CID 20475950
CID 20475950
CID 162647486
CID 162647486
CID 162649199
CID 162649199
CID 24864983
CID 24864983
CID 63237601
CID 63237601

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione (CID 162675525) is 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione is Cc1ncc([N+](=O)[O-])n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
The InChIKey is ULPKEYMHZXCYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O6/c1-9-20-7-15(22(27)28)21(9)8-10-5-12-17(14(24)6-10)19(26)16-11(18(12)25)3-2-4-13(16)23/h2-7,23-24H,8H2,1H3.
What are the key properties of 1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione?
1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione has a molecular weight of 379.33 g/mol, XLogP of 2.33, 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-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione is sourced from PubChem (CID 162675525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).