1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium

C17H18N3O5+ — CID 8746156

IUPAC1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O5/c1-19(9-12-2-7-15-16(8-12)25-11-24-15)10-17(21)18-13-3-5-14(6-4-13)20(22)23/h2-8H,9-11H2,1H3,(H,18,21)/p+1
InChIKeyFHBNQBYYUUTPAP-UHFFFAOYSA-O
MW344.35 g/mol
LogP0.98
Rot. Bonds6

About 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium

1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8746156) has the molecular formula C17H18N3O5+ and a molecular weight of 344.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
PubChem CID8746156
Molecular FormulaC17H18N3O5+
Molecular Weight344.35 g/mol
Exact Mass344.12
IUPAC Name1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17N3O5/c1-19(9-12-2-7-15-16(8-12)25-11-24-15)10-17(21)18-13-3-5-14(6-4-13)20(22)23/h2-8H,9-11H2,1H3,(H,18,21)/p+1
InChIKeyFHBNQBYYUUTPAP-UHFFFAOYSA-O
XLogP0.98
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.98
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'}

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
1,3-benzodioxol-5-ylmethyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8746243
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
1,3-benzodioxol-5-ylmethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8746696
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8748286
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
1,3-benzodioxol-5-ylmethyl-methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]azanium
CID 8746882

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium (CID 8746156) is 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium is C[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is FHBNQBYYUUTPAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O5/c1-19(9-12-2-7-15-16(8-12)25-11-24-15)10-17(21)18-13-3-5-14(6-4-13)20(22)23/h2-8H,9-11H2,1H3,(H,18,21)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium?
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 344.35 g/mol, XLogP of 0.98, 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-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8746156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).