4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile

C10H9FN2O4 — CID 171901410

IUPAC4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O4/c11-6-1-2-8(13(16)17)7(5-6)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3H2
InChIKeyQDSBOIBLBKCJNP-UHFFFAOYSA-N
MW240.19 g/mol
LogP1.04
Rot. Bonds4

About 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile

4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901410) has the molecular formula C10H9FN2O4 and a molecular weight of 240.19 g/mol. Its IUPAC name is 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
PubChem CID171901410
Molecular FormulaC10H9FN2O4
Molecular Weight240.19 g/mol
Exact Mass240.05
IUPAC Name4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O4/c11-6-1-2-8(13(16)17)7(5-6)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3H2
InChIKeyQDSBOIBLBKCJNP-UHFFFAOYSA-N
XLogP1.04
TPSA107.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 51.04
H-Bond Donors ≤ 52
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

S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901686
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
CID 171901680
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733
(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
CID 171225623
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile (CID 171901410) is 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is QDSBOIBLBKCJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O4/c11-6-1-2-8(13(16)17)7(5-6)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3H2.
What are the key properties of 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile?
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 240.19 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).