1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione

C27H17N5O5 — CID 3465832

About 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione

1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione (PubChem CID 3465832) has the molecular formula C27H17N5O5 and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione
• PubChem CID: 3465832
• Molecular Formula: C27H17N5O5
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione
• SMILES: O=C1c2ccccc2C(=O)c2c(Nc3cc(NCc4ccccc4)c([N+](=O)[O-])c4nonc34)cccc21
• InChI: InChI=1S/C27H17N5O5/c33-26-16-9-4-5-10-17(16)27(34)22-18(26)11-6-12-19(22)29-20-13-21(28-14-15-7-2-1-3-8-15)25(32(35)36)24-23(20)30-37-31-24/h1-13,28-29H,14H2
• InChIKey: HFGIOPQJXNTWDY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 140.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione?

The IUPAC name of 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione (CID 3465832) is 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione.

What is the SMILES notation for 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione?

The canonical SMILES for 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3cc(NCc4ccccc4)c([N+](=O)[O-])c4nonc34)cccc21.

What is the InChIKey of 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione?

The InChIKey is HFGIOPQJXNTWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5O5/c33-26-16-9-4-5-10-17(16)27(34)22-18(26)11-6-12-19(22)29-20-13-21(28-14-15-7-2-1-3-8-15)25(32(35)36)24-23(20)30-37-31-24/h1-13,28-29H,14H2.

What are the key properties of 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione?

1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione has a molecular weight of 491.46 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]anthracene-9,10-dione is sourced from PubChem (CID 3465832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).