4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide

C12H13FN2O5 — CID 103849499

IUPAC4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1(O)CCOC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O5/c13-8-1-2-9(10(5-8)15(18)19)11(16)14-6-12(17)3-4-20-7-12/h1-2,5,17H,3-4,6-7H2,(H,14,16)
InChIKeyNEAAZZOXYMMQSD-UHFFFAOYSA-N
MW284.24 g/mol
LogP0.62
Rot. Bonds4

About 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide

4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide (PubChem CID 103849499) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide
PubChem CID103849499
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1(O)CCOC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O5/c13-8-1-2-9(10(5-8)15(18)19)11(16)14-6-12(17)3-4-20-7-12/h1-2,5,17H,3-4,6-7H2,(H,14,16)
InChIKeyNEAAZZOXYMMQSD-UHFFFAOYSA-N
XLogP0.62
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.62
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 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide 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

2,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113337991
4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzamide
CID 112702691
2-bromo-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039867
2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103848658
5-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 103849224
N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 71909801
2-(3-fluorophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 124679635
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide
CID 27450099
2,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103848688
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide (CID 103849499) is 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide is O=C(NCC1(O)CCOC1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide?
The InChIKey is NEAAZZOXYMMQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c13-8-1-2-9(10(5-8)15(18)19)11(16)14-6-12(17)3-4-20-7-12/h1-2,5,17H,3-4,6-7H2,(H,14,16).
What are the key properties of 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide?
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide has a molecular weight of 284.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 103849499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).