5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C22H16N4O4 — CID 151810187

IUPAC5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CN3c4ccccc4Cc4ccccc43)c2[nH]c1=O
InChIInChI=1S/C22H16N4O4/c27-21-22(28)24-20-15(10-16(26(29)30)11-17(20)23-21)12-25-18-7-3-1-5-13(18)9-14-6-2-4-8-19(14)25/h1-8,10-11H,9,12H2,(H,23,27)(H,24,28)
InChIKeySALJZVMUWGNXAA-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.37
Rot. Bonds3

About 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 151810187) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID151810187
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CN3c4ccccc4Cc4ccccc43)c2[nH]c1=O
InChIInChI=1S/C22H16N4O4/c27-21-22(28)24-20-15(10-16(26(29)30)11-17(20)23-21)12-25-18-7-3-1-5-13(18)9-14-6-2-4-8-19(14)25/h1-8,10-11H,9,12H2,(H,23,27)(H,24,28)
InChIKeySALJZVMUWGNXAA-UHFFFAOYSA-N
XLogP3.37
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 151810187) is 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])cc(CN3c4ccccc4Cc4ccccc43)c2[nH]c1=O.
What is the InChIKey of 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is SALJZVMUWGNXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-21-22(28)24-20-15(10-16(26(29)30)11-17(20)23-21)12-25-18-7-3-1-5-13(18)9-14-6-2-4-8-19(14)25/h1-8,10-11H,9,12H2,(H,23,27)(H,24,28).
What are the key properties of 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 400.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 151810187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).