2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide

C16H14FN3O6 — CID 55964288

IUPAC2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide
SMILESNc1c(C(=O)NCCOc2ccc3c(c2)OCO3)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O6/c17-9-5-11(15(18)12(6-9)20(22)23)16(21)19-3-4-24-10-1-2-13-14(7-10)26-8-25-13/h1-2,5-7H,3-4,8,18H2,(H,19,21)
InChIKeyBCLSUCDOYKTLOZ-UHFFFAOYSA-N
MW363.30 g/mol
LogP1.85
Rot. Bonds6

About 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide

2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide (PubChem CID 55964288) has the molecular formula C16H14FN3O6 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide
PubChem CID55964288
Molecular FormulaC16H14FN3O6
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide
SMILESNc1c(C(=O)NCCOc2ccc3c(c2)OCO3)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O6/c17-9-5-11(15(18)12(6-9)20(22)23)16(21)19-3-4-24-10-1-2-13-14(7-10)26-8-25-13/h1-2,5-7H,3-4,8,18H2,(H,19,21)
InChIKeyBCLSUCDOYKTLOZ-UHFFFAOYSA-N
XLogP1.85
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
CID 30350377
2-amino-5-fluoro-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103709597
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline
CID 60504910
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 24641576
N-[2-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-2-oxoethyl]-2-iodobenzamide
CID 55847087
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide (CID 55964288) is 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide is Nc1c(C(=O)NCCOc2ccc3c(c2)OCO3)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide?
The InChIKey is BCLSUCDOYKTLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O6/c17-9-5-11(15(18)12(6-9)20(22)23)16(21)19-3-4-24-10-1-2-13-14(7-10)26-8-25-13/h1-2,5-7H,3-4,8,18H2,(H,19,21).
What are the key properties of 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide?
2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide has a molecular weight of 363.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-fluoro-3-nitrobenzamide is sourced from PubChem (CID 55964288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).