1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone

C20H15N3O5 — CID 20755462

IUPAC1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C20H15N3O5/c1-11(24)19-15-6-3-12-2-4-14(23(25)26)8-16(12)20(15)22(21-19)13-5-7-17-18(9-13)28-10-27-17/h2,4-5,7-9H,3,6,10H2,1H3
InChIKeyDNXWSWTVISXZPL-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.48
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone (PubChem CID 20755462) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone
PubChem CID20755462
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C20H15N3O5/c1-11(24)19-15-6-3-12-2-4-14(23(25)26)8-16(12)20(15)22(21-19)13-5-7-17-18(9-13)28-10-27-17/h2,4-5,7-9H,3,6,10H2,1H3
InChIKeyDNXWSWTVISXZPL-UHFFFAOYSA-N
XLogP3.48
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone (CID 20755462) is 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone?
The InChIKey is DNXWSWTVISXZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-11(24)19-15-6-3-12-2-4-14(23(25)26)8-16(12)20(15)22(21-19)13-5-7-17-18(9-13)28-10-27-17/h2,4-5,7-9H,3,6,10H2,1H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone has a molecular weight of 377.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone is sourced from PubChem (CID 20755462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).