2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile

C13H7ClN2O2S — CID 62948505

IUPAC2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C13H7ClN2O2S/c14-13-7-12(4-1-9(13)8-15)19-11-5-2-10(3-6-11)16(17)18/h1-7H
InChIKeyZNEJZWVBVKWFBX-UHFFFAOYSA-N
MW290.73 g/mol
LogP4.27
Rot. Bonds3

About 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile

2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile (PubChem CID 62948505) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
PubChem CID62948505
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C13H7ClN2O2S/c14-13-7-12(4-1-9(13)8-15)19-11-5-2-10(3-6-11)16(17)18/h1-7H
InChIKeyZNEJZWVBVKWFBX-UHFFFAOYSA-N
XLogP4.27
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
2-chloro-4-naphthalen-2-ylsulfanylbenzonitrile
CID 63538597
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590955
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile (CID 62948505) is 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
The InChIKey is ZNEJZWVBVKWFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-13-7-12(4-1-9(13)8-15)19-11-5-2-10(3-6-11)16(17)18/h1-7H.
What are the key properties of 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile?
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile has a molecular weight of 290.73 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 62948505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).