4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile

C10H5FN2O3 — CID 170475486

IUPAC4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C10H5FN2O3/c11-8-6-10(14)9(13(15)16)5-7(8)3-1-2-4-12/h5-6,14H,2H2
InChIKeySOWZVEGIAQMCEX-UHFFFAOYSA-N
MW220.16 g/mol
LogP1.70
Rot. Bonds1

About 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile

4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile (PubChem CID 170475486) has the molecular formula C10H5FN2O3 and a molecular weight of 220.16 g/mol. Its IUPAC name is 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile
PubChem CID170475486
Molecular FormulaC10H5FN2O3
Molecular Weight220.16 g/mol
Exact Mass220.03
IUPAC Name4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C10H5FN2O3/c11-8-6-10(14)9(13(15)16)5-7(8)3-1-2-4-12/h5-6,14H,2H2
InChIKeySOWZVEGIAQMCEX-UHFFFAOYSA-N
XLogP1.70
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
CID 170475739
N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide
CID 170475737
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
CID 171021355
4-(3-formyl-4-nitrophenyl)but-3-ynenitrile
CID 170475490
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
CID 170470073
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile (CID 170475486) is 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile is N#CCC#Cc1cc([N+](=O)[O-])c(O)cc1F.
What is the InChIKey of 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile?
The InChIKey is SOWZVEGIAQMCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O3/c11-8-6-10(14)9(13(15)16)5-7(8)3-1-2-4-12/h5-6,14H,2H2.
What are the key properties of 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile?
4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile has a molecular weight of 220.16 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile is sourced from PubChem (CID 170475486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).