4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile

C18H11N3O2S — CID 161182975

IUPAC4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.N#Cc1ccsc1
InChIInChI=1S/C13H8N2O2.C5H3NS/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17;6-3-5-1-2-7-4-5/h1-8H;1-2,4H
InChIKeyUSSHASHGXNPEMK-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.75
Rot. Bonds2

About 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile

4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile (PubChem CID 161182975) has the molecular formula C18H11N3O2S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile
PubChem CID161182975
Molecular FormulaC18H11N3O2S
Molecular Weight333.37 g/mol
Exact Mass333.06
IUPAC Name4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.N#Cc1ccsc1
InChIInChI=1S/C13H8N2O2.C5H3NS/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17;6-3-5-1-2-7-4-5/h1-8H;1-2,4H
InChIKeyUSSHASHGXNPEMK-UHFFFAOYSA-N
XLogP4.75
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-Bis(4-nitrophenyl)thiophene
CID 4373578
2-[(E)-2-(4-nitrophenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 53330118
Thiophene, 3-(2-nitrophenyl)-
CID 11367733
2-(4-Nitrophenyl)thiophene
CID 609512
2-Ethylsulfanyl-4-(4-nitrophenyl)thiophene
CID 44392652
2-Nitro-4-(2-nitrophenyl)thiophene
CID 76307918
2-Nitro-3-(2-nitrophenyl)thiophene
CID 76333245
2-[(4-Nitrophenyl)methylsulfanyl]thiophene
CID 2819614
Thiophene, 2,5-bis(4-nitrophenyl)-3,4-diphenyl-
CID 1714028
3-Methyl-2-(4-nitrophenyl)thiophene
CID 15211844
3-Amino-4-nitro-5-(thiophen-2-yl)[1,1'-biphenyl]-2-carbonitrile
CID 53486538
5-(4-Nitrophenyl)-3-phenyl-2-(trifluoromethyl)thiophene
CID 100950759

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile?
The IUPAC name of 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile (CID 161182975) is 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile?
The canonical SMILES for 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile is N#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.N#Cc1ccsc1.
What is the InChIKey of 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile?
The InChIKey is USSHASHGXNPEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2.C5H3NS/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17;6-3-5-1-2-7-4-5/h1-8H;1-2,4H.
What are the key properties of 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile?
4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile has a molecular weight of 333.37 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)benzonitrile;thiophene-3-carbonitrile is sourced from PubChem (CID 161182975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).