5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile

C9H3ClN4O3 — CID 154210954

IUPAC5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile
SMILESN#Cc1nnc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C9H3ClN4O3/c10-7-3-5(14(15)16)1-2-6(7)9-13-12-8(4-11)17-9/h1-3H
InChIKeyYPDZAYAPKLUSIG-UHFFFAOYSA-N
MW250.60 g/mol
LogP2.17
Rot. Bonds2

About 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile

5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile (PubChem CID 154210954) has the molecular formula C9H3ClN4O3 and a molecular weight of 250.60 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile
PubChem CID154210954
Molecular FormulaC9H3ClN4O3
Molecular Weight250.60 g/mol
Exact Mass249.99
IUPAC Name5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile
SMILESN#Cc1nnc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C9H3ClN4O3/c10-7-3-5(14(15)16)1-2-6(7)9-13-12-8(4-11)17-9/h1-3H
InChIKeyYPDZAYAPKLUSIG-UHFFFAOYSA-N
XLogP2.17
TPSA105.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.60
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 71563503
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
2-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 71563519
N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dinitrobenzamide
CID 43977031
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-(2-chloro-5-nitrophenyl)-5-(4-ethyl-5-methylthiophen-3-yl)-1,3,4-oxadiazole
CID 17349182
2,3-bis(2-chloro-4-nitrophenyl)benzene-1,4-dicarboxamide
CID 175916041
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-cyano-4-nitrophenolate
CID 15373227
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55035144

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile?
The IUPAC name of 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile (CID 154210954) is 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile.
What is the SMILES notation for 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile?
The canonical SMILES for 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile is N#Cc1nnc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile?
The InChIKey is YPDZAYAPKLUSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClN4O3/c10-7-3-5(14(15)16)1-2-6(7)9-13-12-8(4-11)17-9/h1-3H.
What are the key properties of 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile?
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile has a molecular weight of 250.60 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazole-2-carbonitrile is sourced from PubChem (CID 154210954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).