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

C10H4ClFN2O2 — CID 170475473

IUPAC4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H4ClFN2O2/c11-8-6-10(14(15)16)9(12)5-7(8)3-1-2-4-13/h5-6H,2H2
InChIKeyYRRBUTVRFNUPMB-UHFFFAOYSA-N
MW238.60 g/mol
LogP2.65
Rot. Bonds1

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

4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile (PubChem CID 170475473) has the molecular formula C10H4ClFN2O2 and a molecular weight of 238.60 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
PubChem CID170475473
Molecular FormulaC10H4ClFN2O2
Molecular Weight238.60 g/mol
Exact Mass237.99
IUPAC Name4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H4ClFN2O2/c11-8-6-10(14(15)16)9(12)5-7(8)3-1-2-4-13/h5-6H,2H2
InChIKeyYRRBUTVRFNUPMB-UHFFFAOYSA-N
XLogP2.65
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.60
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynenitrile
CID 170475486
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
CID 170475739
2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
CID 168543453
4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile
CID 170474857
3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487212
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile (CID 170475473) is 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile is N#CCC#Cc1cc(F)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile?
The InChIKey is YRRBUTVRFNUPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN2O2/c11-8-6-10(14(15)16)9(12)5-7(8)3-1-2-4-13/h5-6H,2H2.
What are the key properties of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile?
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile has a molecular weight of 238.60 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile is sourced from PubChem (CID 170475473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).