2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene

C13H11NO2S — CID 146168760

IUPAC2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene
SMILESC=C(c1ccc(C)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H11NO2S/c1-9-5-6-11(8-12(9)14(15)16)10(2)13-4-3-7-17-13/h3-8H,2H2,1H3
InChIKeyMVGQEEBGJLPWID-UHFFFAOYSA-N
MW245.30 g/mol
LogP4.03
Rot. Bonds3

About 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene

2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene (PubChem CID 146168760) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene.

Molecular Properties

Compound Name2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene
PubChem CID146168760
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene
SMILESC=C(c1ccc(C)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H11NO2S/c1-9-5-6-11(8-12(9)14(15)16)10(2)13-4-3-7-17-13/h3-8H,2H2,1H3
InChIKeyMVGQEEBGJLPWID-UHFFFAOYSA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
5-Nitro-1-benzothiophene
CID 12414084
Nsc249303
CID 5892939
4-(5-Nitrothiophen-2-yl)aniline
CID 85864891
Thiophene, 3-(2-nitrophenyl)-
CID 11367733
2-(2-Nitrophenyl)-1-benzothiophene
CID 14912770
2-(4-Methyl-2-nitrophenyl)-1-benzothiophene
CID 46228130
2-(4-Nitrophenyl)thiophene
CID 609512
2-(4-Nitrophenyl)-1-(thiophen-2-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 3062042
2-[[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene
CID 2820488

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene?
The IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene (CID 146168760) is 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene.
What is the SMILES notation for 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene?
The canonical SMILES for 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene is C=C(c1ccc(C)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene?
The InChIKey is MVGQEEBGJLPWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-9-5-6-11(8-12(9)14(15)16)10(2)13-4-3-7-17-13/h3-8H,2H2,1H3.
What are the key properties of 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene?
2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene has a molecular weight of 245.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-nitrophenyl)ethenyl]thiophene is sourced from PubChem (CID 146168760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).