2-(4-nitrophenyl)thiophene-3-carbonitrile

C11H6N2O2S — CID 13313604

IUPAC2-(4-nitrophenyl)thiophene-3-carbonitrile
SMILESN#Cc1ccsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6N2O2S/c12-7-9-5-6-16-11(9)8-1-3-10(4-2-8)13(14)15/h1-6H
InChIKeyUMYYUZMEVBQKAE-UHFFFAOYSA-N
MW230.25 g/mol
LogP3.19
Rot. Bonds2

About 2-(4-nitrophenyl)thiophene-3-carbonitrile

2-(4-nitrophenyl)thiophene-3-carbonitrile (PubChem CID 13313604) has the molecular formula C11H6N2O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-(4-nitrophenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)thiophene-3-carbonitrile
PubChem CID13313604
Molecular FormulaC11H6N2O2S
Molecular Weight230.25 g/mol
Exact Mass230.01
IUPAC Name2-(4-nitrophenyl)thiophene-3-carbonitrile
SMILESN#Cc1ccsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6N2O2S/c12-7-9-5-6-16-11(9)8-1-3-10(4-2-8)13(14)15/h1-6H
InChIKeyUMYYUZMEVBQKAE-UHFFFAOYSA-N
XLogP3.19
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 53.19
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-Bis(4-nitrophenyl)thiophene
CID 4373578
3-Nitrobenzo[b]thiophene
CID 28520
2-[(E)-2-(4-nitrophenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 53330118
Nsc249303
CID 5892939
4-(5-Nitrothiophen-2-yl)aniline
CID 85864891
Thiophene, 3-(2-nitrophenyl)-
CID 11367733
2-(4-Nitrophenyl)thiophene
CID 609512
1-Cyano-2-(4-nitrophenyl)ethyl thiocyanate
CID 2831150
2-(4-Nitrophenyl)-1-(thiophen-2-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 3062042
3-(4-Fluoro-2-nitrophenyl)thiophene
CID 44249286
3-(5-Fluoro-2-nitrophenyl)thiophene
CID 44249287
3-(5-Fluoro-2,4-dinitrophenyl)thiophene
CID 44249394

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)thiophene-3-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)thiophene-3-carbonitrile (CID 13313604) is 2-(4-nitrophenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)thiophene-3-carbonitrile is N#Cc1ccsc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)thiophene-3-carbonitrile?
The InChIKey is UMYYUZMEVBQKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S/c12-7-9-5-6-16-11(9)8-1-3-10(4-2-8)13(14)15/h1-6H.
What are the key properties of 2-(4-nitrophenyl)thiophene-3-carbonitrile?
2-(4-nitrophenyl)thiophene-3-carbonitrile has a molecular weight of 230.25 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 13313604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).