3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide

C12H13FN2O4 — CID 55103551

IUPAC3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN2O4/c13-10-6-8(3-4-11(10)15(17)18)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyCBXBTEOUZHGGQC-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.64
Rot. Bonds4

About 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide

3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 55103551) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID55103551
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H13FN2O4/c13-10-6-8(3-4-11(10)15(17)18)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyCBXBTEOUZHGGQC-UHFFFAOYSA-N
XLogP1.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide 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

4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
2,6-difluoro-3-nitro-N-(oxan-2-ylmethyl)benzamide
CID 103740630
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
4-amino-3-fluoro-N-(oxan-2-ylmethyl)benzamide
CID 55103122
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
3-fluoro-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359617
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 55103551) is 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CBXBTEOUZHGGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-10-6-8(3-4-11(10)15(17)18)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 268.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 55103551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).