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

C22H13N3O6 — CID 162652075

IUPAC1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4cc([N+](=O)[O-])ccc43)cc21
InChIInChI=1S/C22H13N3O6/c26-17-3-1-2-13-19(17)22(29)20-14(21(13)28)6-11(7-18(20)27)9-24-10-23-15-8-12(25(30)31)4-5-16(15)24/h1-8,10,26-27H,9H2
InChIKeyOZOAOEWBFGKQPO-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.18
Rot. Bonds3

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

1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione (PubChem CID 162652075) has the molecular formula C22H13N3O6 and a molecular weight of 415.36 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione
PubChem CID162652075
Molecular FormulaC22H13N3O6
Molecular Weight415.36 g/mol
Exact Mass415.08
IUPAC Name1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4cc([N+](=O)[O-])ccc43)cc21
InChIInChI=1S/C22H13N3O6/c26-17-3-1-2-13-19(17)22(29)20-14(21(13)28)6-11(7-18(20)27)9-24-10-23-15-8-12(25(30)31)4-5-16(15)24/h1-8,10,26-27H,9H2
InChIKeyOZOAOEWBFGKQPO-UHFFFAOYSA-N
XLogP3.18
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.18
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

3-(benzimidazol-1-ylmethyl)-1,8-dihydroxyanthracene-9,10-dione
CID 162652101
1,8-dihydroxy-3-[(2-methyl-5-nitroimidazol-1-yl)methyl]anthracene-9,10-dione
CID 162675525
5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
CID 155541564
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
1-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]pyrimidine-2,4-dione
CID 51039517
5-nitro-1-(pyrazin-2-ylmethyl)benzimidazole
CID 171785152
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate
CID 24864984
5-nitro-1-sulfanylbenzimidazole
CID 22323469
2-(7-nitro-4-oxoquinazolin-3-yl)-N-(3-sulfamoylphenyl)acetamide
CID 55308255
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 55512712
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione (CID 162652075) is 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4cc([N+](=O)[O-])ccc43)cc21.
What is the InChIKey of 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione?
The InChIKey is OZOAOEWBFGKQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O6/c26-17-3-1-2-13-19(17)22(29)20-14(21(13)28)6-11(7-18(20)27)9-24-10-23-15-8-12(25(30)31)4-5-16(15)24/h1-8,10,26-27H,9H2.
What are the key properties of 1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione?
1,8-dihydroxy-3-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione has a molecular weight of 415.36 g/mol, XLogP of 3.18, 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-[(5-nitrobenzimidazol-1-yl)methyl]anthracene-9,10-dione is sourced from PubChem (CID 162652075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).