2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde

C19H19N3O5 — CID 4903137

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O5/c23-12-15-10-16(22(24)25)2-3-17(15)21-7-5-20(6-8-21)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2
InChIKeyALOTVOANVRBLLQ-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde (PubChem CID 4903137) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde
PubChem CID4903137
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H19N3O5/c23-12-15-10-16(22(24)25)2-3-17(15)21-7-5-20(6-8-21)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2
InChIKeyALOTVOANVRBLLQ-UHFFFAOYSA-N
XLogP2.46
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde (CID 4903137) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde?
The InChIKey is ALOTVOANVRBLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-12-15-10-16(22(24)25)2-3-17(15)21-7-5-20(6-8-21)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde has a molecular weight of 369.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrobenzaldehyde is sourced from PubChem (CID 4903137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).