1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium

C16H17N2O5+ — CID 6926951

IUPAC1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium
SMILESO=[N+]([O-])c1cccc([C@@H](O)C[NH2+]Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16N2O5/c19-14(12-2-1-3-13(7-12)18(20)21)9-17-8-11-4-5-15-16(6-11)23-10-22-15/h1-7,14,17,19H,8-10H2/p+1/t14-/m0/s1
InChIKeyCWYOKCMZZUYCEO-AWEZNQCLSA-O
MW317.32 g/mol
LogP1.12
Rot. Bonds6

About 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium

1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium (PubChem CID 6926951) has the molecular formula C16H17N2O5+ and a molecular weight of 317.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium
PubChem CID6926951
Molecular FormulaC16H17N2O5+
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium
SMILESO=[N+]([O-])c1cccc([C@@H](O)C[NH2+]Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16N2O5/c19-14(12-2-1-3-13(7-12)18(20)21)9-17-8-11-4-5-15-16(6-11)23-10-22-15/h1-7,14,17,19H,8-10H2/p+1/t14-/m0/s1
InChIKeyCWYOKCMZZUYCEO-AWEZNQCLSA-O
XLogP1.12
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium 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

N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
CID 42724864
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 8008670
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium (CID 6926951) is 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium is O=[N+]([O-])c1cccc([C@@H](O)C[NH2+]Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium?
The InChIKey is CWYOKCMZZUYCEO-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H16N2O5/c19-14(12-2-1-3-13(7-12)18(20)21)9-17-8-11-4-5-15-16(6-11)23-10-22-15/h1-7,14,17,19H,8-10H2/p+1/t14-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium has a molecular weight of 317.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]azanium is sourced from PubChem (CID 6926951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).