ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate

C21H17N3O6 — CID 22592528

IUPACethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C21H17N3O6/c1-2-28-21(25)19-15-7-4-12-3-5-14(24(26)27)9-16(12)20(15)23(22-19)13-6-8-17-18(10-13)30-11-29-17/h3,5-6,8-10H,2,4,7,11H2,1H3
InChIKeyIVHORBYAWVMQGH-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.45
Rot. Bonds4

About ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate (PubChem CID 22592528) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate
PubChem CID22592528
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Nameethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C21H17N3O6/c1-2-28-21(25)19-15-7-4-12-3-5-14(24(26)27)9-16(12)20(15)23(22-19)13-6-8-17-18(10-13)30-11-29-17/h3,5-6,8-10H,2,4,7,11H2,1H3
InChIKeyIVHORBYAWVMQGH-UHFFFAOYSA-N
XLogP3.45
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate (CID 22592528) is ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The InChIKey is IVHORBYAWVMQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-2-28-21(25)19-15-7-4-12-3-5-14(24(26)27)9-16(12)20(15)23(22-19)13-6-8-17-18(10-13)30-11-29-17/h3,5-6,8-10H,2,4,7,11H2,1H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate is sourced from PubChem (CID 22592528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).