3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione

C18H11N3O5 — CID 155753482

IUPAC3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione
SMILESCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C18H11N3O5/c1-26-18-14-15(20(19-18)10-5-3-2-4-6-10)12-8-7-11(21(24)25)9-13(12)16(22)17(14)23/h2-9H,1H3
InChIKeyWCWZUXFZOTVWGZ-UHFFFAOYSA-N
MW349.30 g/mol
LogP2.84
Rot. Bonds3

About 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione

3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione (PubChem CID 155753482) has the molecular formula C18H11N3O5 and a molecular weight of 349.30 g/mol. Its IUPAC name is 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione
PubChem CID155753482
Molecular FormulaC18H11N3O5
Molecular Weight349.30 g/mol
Exact Mass349.07
IUPAC Name3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione
SMILESCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C18H11N3O5/c1-26-18-14-15(20(19-18)10-5-3-2-4-6-10)12-8-7-11(21(24)25)9-13(12)16(22)17(14)23/h2-9H,1H3
InChIKeyWCWZUXFZOTVWGZ-UHFFFAOYSA-N
XLogP2.84
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'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 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione?
The IUPAC name of 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione (CID 155753482) is 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione.
What is the SMILES notation for 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione?
The canonical SMILES for 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione is COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione?
The InChIKey is WCWZUXFZOTVWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5/c1-26-18-14-15(20(19-18)10-5-3-2-4-6-10)12-8-7-11(21(24)25)9-13(12)16(22)17(14)23/h2-9H,1H3.
What are the key properties of 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione?
3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione has a molecular weight of 349.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-nitro-1-phenylbenzo[g]indazole-4,5-dione is sourced from PubChem (CID 155753482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).