4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide

C13H15FN2O4 — CID 114756205

IUPAC4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
SMILESO=C(NCC1(CCO)CC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c14-10-2-1-9(7-11(10)16(19)20)12(18)15-8-13(3-4-13)5-6-17/h1-2,7,17H,3-6,8H2,(H,15,18)
InChIKeyZQVLNZITFOBVIC-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.63
Rot. Bonds6

About 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide

4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide (PubChem CID 114756205) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
PubChem CID114756205
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
SMILESO=C(NCC1(CCO)CC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c14-10-2-1-9(7-11(10)16(19)20)12(18)15-8-13(3-4-13)5-6-17/h1-2,7,17H,3-6,8H2,(H,15,18)
InChIKeyZQVLNZITFOBVIC-UHFFFAOYSA-N
XLogP1.63
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.63
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

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114751387
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide
CID 107036494
4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-3-nitrobenzamide
CID 62517569
4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]-3-nitrobenzamide
CID 62520955
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
CID 103873302
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801674
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide (CID 114756205) is 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide is O=C(NCC1(CCO)CC1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
The InChIKey is ZQVLNZITFOBVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-10-2-1-9(7-11(10)16(19)20)12(18)15-8-13(3-4-13)5-6-17/h1-2,7,17H,3-6,8H2,(H,15,18).
What are the key properties of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide?
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 114756205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).