3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile

C9H8FN3O4 — CID 171870855

IUPAC3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(F)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FN3O4/c10-5-1-4(9(15)7(14)3-11)2-6(8(5)12)13(16)17/h1-2,7,9,14-15H,12H2
InChIKeyKUOSMYXMYSGBFL-UHFFFAOYSA-N
MW241.18 g/mol
LogP0.23
Rot. Bonds3

About 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile

3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870855) has the molecular formula C9H8FN3O4 and a molecular weight of 241.18 g/mol. Its IUPAC name is 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870855
Molecular FormulaC9H8FN3O4
Molecular Weight241.18 g/mol
Exact Mass241.05
IUPAC Name3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(F)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FN3O4/c10-5-1-4(9(15)7(14)3-11)2-6(8(5)12)13(16)17/h1-2,7,9,14-15H,12H2
InChIKeyKUOSMYXMYSGBFL-UHFFFAOYSA-N
XLogP0.23
TPSA133.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-5-fluoro-3-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870859
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171871148
4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
CID 171870810
3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870734
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869978
2-(4-bromo-3-fluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131270724
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
2-(4-fluoro-3-nitrophenyl)butanenitrile
CID 130303070
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870679
3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
CID 170828714
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile (CID 171870855) is 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cc(F)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is KUOSMYXMYSGBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O4/c10-5-1-4(9(15)7(14)3-11)2-6(8(5)12)13(16)17/h1-2,7,9,14-15H,12H2.
What are the key properties of 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 241.18 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).