N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide

C10H11FN2O5 — CID 65315617

IUPACN-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
SMILESO=C(NC(CO)CO)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O5/c11-6-1-2-9(13(17)18)8(3-6)10(16)12-7(4-14)5-15/h1-3,7,14-15H,4-5H2,(H,12,16)
InChIKeyJDRFJVKKFGYKFL-UHFFFAOYSA-N
MW258.20 g/mol
LogP-0.18
Rot. Bonds5

About N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide

N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide (PubChem CID 65315617) has the molecular formula C10H11FN2O5 and a molecular weight of 258.20 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
PubChem CID65315617
Molecular FormulaC10H11FN2O5
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
SMILESO=C(NC(CO)CO)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O5/c11-6-1-2-9(13(17)18)8(3-6)10(16)12-7(4-14)5-15/h1-3,7,14-15H,4-5H2,(H,12,16)
InChIKeyJDRFJVKKFGYKFL-UHFFFAOYSA-N
XLogP-0.18
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349369
5-fluoro-2-nitro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61041542
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
CID 60875839
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide (CID 65315617) is N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide is O=C(NC(CO)CO)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide?
The InChIKey is JDRFJVKKFGYKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5/c11-6-1-2-9(13(17)18)8(3-6)10(16)12-7(4-14)5-15/h1-3,7,14-15H,4-5H2,(H,12,16).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide?
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide has a molecular weight of 258.20 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 65315617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).