(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol

C21H23N3O5 — CID 11729007

IUPAC(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIInChI=1S/C21H23N3O5/c25-20-16-13-15(24(26)27)5-4-14(16)12-18(20)23-8-6-22(7-9-23)17-2-1-3-19-21(17)29-11-10-28-19/h1-5,13,18,20,25H,6-12H2/t18-,20-/m1/s1
InChIKeyZRNLPHXYMGQDMJ-UYAOXDASSA-N
MW397.43 g/mol
LogP2.15
Rot. Bonds3

About (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol

(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol (PubChem CID 11729007) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol
PubChem CID11729007
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIInChI=1S/C21H23N3O5/c25-20-16-13-15(24(26)27)5-4-14(16)12-18(20)23-8-6-22(7-9-23)17-2-1-3-19-21(17)29-11-10-28-19/h1-5,13,18,20,25H,6-12H2/t18-,20-/m1/s1
InChIKeyZRNLPHXYMGQDMJ-UYAOXDASSA-N
XLogP2.15
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
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 (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol (CID 11729007) is (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol is O=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2.
What is the InChIKey of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
The InChIKey is ZRNLPHXYMGQDMJ-UYAOXDASSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-20-16-13-15(24(26)27)5-4-14(16)12-18(20)23-8-6-22(7-9-23)17-2-1-3-19-21(17)29-11-10-28-19/h1-5,13,18,20,25H,6-12H2/t18-,20-/m1/s1.
What are the key properties of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol has a molecular weight of 397.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 11729007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).