2-heptyl-3-nitrothiophene

C11H17NO2S — CID 46210757

IUPAC2-heptyl-3-nitrothiophene
SMILESCCCCCCCc1sccc1[N+](=O)[O-]
InChIInChI=1S/C11H17NO2S/c1-2-3-4-5-6-7-11-10(12(13)14)8-9-15-11/h8-9H,2-7H2,1H3
InChIKeyVEOJDMHTBWHREH-UHFFFAOYSA-N
MW227.33 g/mol
LogP4.17
Rot. Bonds7

About 2-heptyl-3-nitrothiophene

2-heptyl-3-nitrothiophene (PubChem CID 46210757) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-heptyl-3-nitrothiophene.

Molecular Properties

Compound Name2-heptyl-3-nitrothiophene
PubChem CID46210757
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-heptyl-3-nitrothiophene
SMILESCCCCCCCc1sccc1[N+](=O)[O-]
InChIInChI=1S/C11H17NO2S/c1-2-3-4-5-6-7-11-10(12(13)14)8-9-15-11/h8-9H,2-7H2,1H3
InChIKeyVEOJDMHTBWHREH-UHFFFAOYSA-N
XLogP4.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-nitrothiophene
CID 12216229
3-Nitro-2,2'-bithiophene
CID 12515491
2,5-Dimethyl-3-nitrothiophene
CID 12626347
3-Nitro-2-phenylthiophene
CID 18925396
2-Cyclohexyl-3-nitrothiophene
CID 46210762
3'-Nitro-5-methyl-2,2'-bithiophene
CID 12515486
5-Methyl-3-nitro-2-cyclopropylthiophene
CID 12643440
4-Nitro-2-(phenylsulfanyl)thiophene
CID 71354541
2,4-Dinitro-5-propylthiophene
CID 129791890
2-Cyclopropyl-3-nitrothiophene
CID 129878967
2-Ethenyl-4-nitrothiophene
CID 12583154
3-Nitro-2-(3-nitrothiophen-2-yl)thiophene
CID 12211616

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3-nitrothiophene?
The IUPAC name of 2-heptyl-3-nitrothiophene (CID 46210757) is 2-heptyl-3-nitrothiophene.
What is the SMILES notation for 2-heptyl-3-nitrothiophene?
The canonical SMILES for 2-heptyl-3-nitrothiophene is CCCCCCCc1sccc1[N+](=O)[O-].
What is the InChIKey of 2-heptyl-3-nitrothiophene?
The InChIKey is VEOJDMHTBWHREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-3-4-5-6-7-11-10(12(13)14)8-9-15-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-heptyl-3-nitrothiophene?
2-heptyl-3-nitrothiophene has a molecular weight of 227.33 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3-nitrothiophene is sourced from PubChem (CID 46210757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).