N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide

C13H15FN2O4 — CID 103297364

IUPACN-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC(O)C2CC2)c1F
InChIInChI=1S/C13H15FN2O4/c1-7-4-9(16(19)20)5-10(12(7)14)13(18)15-6-11(17)8-2-3-8/h4-5,8,11,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyPRJUFZHAQSCPHO-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.54
Rot. Bonds5

About N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide

N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide (PubChem CID 103297364) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
PubChem CID103297364
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC(O)C2CC2)c1F
InChIInChI=1S/C13H15FN2O4/c1-7-4-9(16(19)20)5-10(12(7)14)13(18)15-6-11(17)8-2-3-8/h4-5,8,11,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyPRJUFZHAQSCPHO-UHFFFAOYSA-N
XLogP1.54
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.54
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'}

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Related Compounds

2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
CID 63298381
2-cyclopropyl-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296985
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297688
2-fluoro-3-methyl-N-[(3-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 107412478
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
N-(1-cyclopropylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297389

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide (CID 103297364) is N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCC(O)C2CC2)c1F.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
The InChIKey is PRJUFZHAQSCPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-7-4-9(16(19)20)5-10(12(7)14)13(18)15-6-11(17)8-2-3-8/h4-5,8,11,17H,2-3,6H2,1H3,(H,15,18).
What are the key properties of N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide?
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 1.54, 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-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).