6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine

C15H14N2O4 — CID 43233000

IUPAC6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C15H14N2O4/c1-10(11-5-3-2-4-6-11)16-12-7-14-15(21-9-20-14)8-13(12)17(18)19/h2-8,10,16H,9H2,1H3
InChIKeyHCTAGTAUXXZFDS-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.50
Rot. Bonds4

About 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine

6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine (PubChem CID 43233000) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
PubChem CID43233000
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C15H14N2O4/c1-10(11-5-3-2-4-6-11)16-12-7-14-15(21-9-20-14)8-13(12)17(18)19/h2-8,10,16H,9H2,1H3
InChIKeyHCTAGTAUXXZFDS-UHFFFAOYSA-N
XLogP3.50
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine (CID 43233000) is 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine is CC(Nc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1.
What is the InChIKey of 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
The InChIKey is HCTAGTAUXXZFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10(11-5-3-2-4-6-11)16-12-7-14-15(21-9-20-14)8-13(12)17(18)19/h2-8,10,16H,9H2,1H3.
What are the key properties of 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine?
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine has a molecular weight of 286.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43233000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).