N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide

C12H13FN2O4 — CID 63298381

IUPACN-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
SMILESO=C(NCC(O)C1CC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O4/c13-10-4-3-8(15(18)19)5-9(10)12(17)14-6-11(16)7-1-2-7/h3-5,7,11,16H,1-2,6H2,(H,14,17)
InChIKeyJBDJXJDNULIHBT-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.23
Rot. Bonds5

About N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide

N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide (PubChem CID 63298381) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
PubChem CID63298381
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC NameN-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
SMILESO=C(NCC(O)C1CC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O4/c13-10-4-3-8(15(18)19)5-9(10)12(17)14-6-11(16)7-1-2-7/h3-5,7,11,16H,1-2,6H2,(H,14,17)
InChIKeyJBDJXJDNULIHBT-UHFFFAOYSA-N
XLogP1.23
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
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 N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-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

N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzamide
CID 64540596
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
N-(3-cyclopentylpropyl)-2-fluoro-5-nitrobenzamide
CID 106013508
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-nitrobenzamide
CID 115301113
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide (CID 63298381) is N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide is O=C(NCC(O)C1CC1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide?
The InChIKey is JBDJXJDNULIHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-10-4-3-8(15(18)19)5-9(10)12(17)14-6-11(16)7-1-2-7/h3-5,7,11,16H,1-2,6H2,(H,14,17).
What are the key properties of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide?
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide has a molecular weight of 268.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 63298381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).