N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide

C12H15FN2O5 — CID 170830726

IUPACN-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc([N+](=O)[O-])c(C)cc1F
InChIInChI=1S/C12H15FN2O5/c1-6-3-9(13)8(4-10(6)15(19)20)12(18)11(17)5-14-7(2)16/h3-4,11-12,17-18H,5H2,1-2H3,(H,14,16)
InChIKeyCAKURZFCFIZJPQ-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.57
Rot. Bonds5

About N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830726) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830726
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC NameN-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc([N+](=O)[O-])c(C)cc1F
InChIInChI=1S/C12H15FN2O5/c1-6-3-9(13)8(4-10(6)15(19)20)12(18)11(17)5-14-7(2)16/h3-4,11-12,17-18H,5H2,1-2H3,(H,14,16)
InChIKeyCAKURZFCFIZJPQ-UHFFFAOYSA-N
XLogP0.57
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.57
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

3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
N-[3-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830684
N-[3-(5-amino-2,4-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830125
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
CID 170830723
4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170830634
N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830782
N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide (CID 170830726) is N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1cc([N+](=O)[O-])c(C)cc1F.
What is the InChIKey of N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is CAKURZFCFIZJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-6-3-9(13)8(4-10(6)15(19)20)12(18)11(17)5-14-7(2)16/h3-4,11-12,17-18H,5H2,1-2H3,(H,14,16).
What are the key properties of N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 286.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).