1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride

C32H31ClN4O11 — CID 172972387

IUPAC1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
SMILESC/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2.CC(=O)c1ccc2c(c1)OCO2.Cl.NOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5.C9H8O3.C7H8N2O3.ClH/c1-11(13-4-7-15-16(8-13)22-10-21-15)17-23-9-12-2-5-14(6-3-12)18(19)20;1-6(10)7-2-3-8-9(4-7)12-5-11-8;8-12-5-6-1-3-7(4-2-6)9(10)11;/h2-8H,9-10H2,1H3;2-4H,5H2,1H3;1-4H,5,8H2;1H/b17-11+;;;
InChIKeyTXPKBVCFXKJPCP-IPPFNBFJSA-N
MW683.07 g/mol
LogP6.29
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride

1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride (PubChem CID 172972387) has the molecular formula C32H31ClN4O11 and a molecular weight of 683.07 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
PubChem CID172972387
Molecular FormulaC32H31ClN4O11
Molecular Weight683.07 g/mol
Exact Mass682.17
IUPAC Name1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
SMILESC/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2.CC(=O)c1ccc2c(c1)OCO2.Cl.NOCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5.C9H8O3.C7H8N2O3.ClH/c1-11(13-4-7-15-16(8-13)22-10-21-15)17-23-9-12-2-5-14(6-3-12)18(19)20;1-6(10)7-2-3-8-9(4-7)12-5-11-8;8-12-5-6-1-3-7(4-2-6)9(10)11;/h2-8H,9-10H2,1H3;2-4H,5H2,1H3;1-4H,5,8H2;1H/b17-11+;;;
InChIKeyTXPKBVCFXKJPCP-IPPFNBFJSA-N
XLogP6.29
TPSA197.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.07
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrosophenyl)methoxy]ethanimine
CID 88567577
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16960488
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid
CID 150433580
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261308
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride (CID 172972387) is 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride is C/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2.CC(=O)c1ccc2c(c1)OCO2.Cl.NOCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
The InChIKey is TXPKBVCFXKJPCP-IPPFNBFJSA-N. The full InChI is InChI=1S/C16H14N2O5.C9H8O3.C7H8N2O3.ClH/c1-11(13-4-7-15-16(8-13)22-10-21-15)17-23-9-12-2-5-14(6-3-12)18(19)20;1-6(10)7-2-3-8-9(4-7)12-5-11-8;8-12-5-6-1-3-7(4-2-6)9(10)11;/h2-8H,9-10H2,1H3;2-4H,5H2,1H3;1-4H,5,8H2;1H/b17-11+;;;.
What are the key properties of 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride?
1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride has a molecular weight of 683.07 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride is sourced from PubChem (CID 172972387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).