2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile

C14H10N2O2S — CID 11011052

IUPAC2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
SMILESN#CCc1cc(Sc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O2S/c15-9-8-11-10-13(6-7-14(11)16(17)18)19-12-4-2-1-3-5-12/h1-7,10H,8H2
InChIKeyHGFHIQLILHUBPV-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.81
Rot. Bonds4

About 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile

2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile (PubChem CID 11011052) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
PubChem CID11011052
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
SMILESN#CCc1cc(Sc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O2S/c15-9-8-11-10-13(6-7-14(11)16(17)18)19-12-4-2-1-3-5-12/h1-7,10H,8H2
InChIKeyHGFHIQLILHUBPV-UHFFFAOYSA-N
XLogP3.81
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.81
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

2-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one
CID 159958365
2-azido-1-nitro-4-phenylsulfanylbenzene
CID 169324784
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
2-[5-(1,3-dioxolan-2-yl)-2-nitrophenyl]acetonitrile
CID 51060011
4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
CID 91878194
zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile
CID 11411676
2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile
CID 11411677
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile (CID 11011052) is 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile is N#CCc1cc(Sc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile?
The InChIKey is HGFHIQLILHUBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-9-8-11-10-13(6-7-14(11)16(17)18)19-12-4-2-1-3-5-12/h1-7,10H,8H2.
What are the key properties of 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile?
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 11011052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).