2-butoxy-3-nitrothiophene

C8H11NO3S — CID 15637305

IUPAC2-butoxy-3-nitrothiophene
SMILESCCCCOc1sccc1[N+](=O)[O-]
InChIInChI=1S/C8H11NO3S/c1-2-3-5-12-8-7(9(10)11)4-6-13-8/h4,6H,2-3,5H2,1H3
InChIKeyVDYUNFAVANIWHO-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.84
Rot. Bonds5

About 2-butoxy-3-nitrothiophene

2-butoxy-3-nitrothiophene (PubChem CID 15637305) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-butoxy-3-nitrothiophene.

Molecular Properties

Compound Name2-butoxy-3-nitrothiophene
PubChem CID15637305
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-butoxy-3-nitrothiophene
SMILESCCCCOc1sccc1[N+](=O)[O-]
InChIInChI=1S/C8H11NO3S/c1-2-3-5-12-8-7(9(10)11)4-6-13-8/h4,6H,2-3,5H2,1H3
InChIKeyVDYUNFAVANIWHO-UHFFFAOYSA-N
XLogP2.84
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
1-nitro-4-octadecoxybenzene
CID 4258205
5-butoxy-2-nitrobenzamide
CID 70418423
3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
CID 19692212
5-heptoxy-2-nitrobenzonitrile
CID 115501456
N-(4-butoxy-2-nitrophenyl)formamide
CID 58958317
1,2-dibutoxy-3-fluoro-4-nitrobenzene
CID 174682537
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
2-ethylsulfinyl-3-nitrothiophene
CID 23273598
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-nitrothiophene?
The IUPAC name of 2-butoxy-3-nitrothiophene (CID 15637305) is 2-butoxy-3-nitrothiophene.
What is the SMILES notation for 2-butoxy-3-nitrothiophene?
The canonical SMILES for 2-butoxy-3-nitrothiophene is CCCCOc1sccc1[N+](=O)[O-].
What is the InChIKey of 2-butoxy-3-nitrothiophene?
The InChIKey is VDYUNFAVANIWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-3-5-12-8-7(9(10)11)4-6-13-8/h4,6H,2-3,5H2,1H3.
What are the key properties of 2-butoxy-3-nitrothiophene?
2-butoxy-3-nitrothiophene has a molecular weight of 201.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-nitrothiophene is sourced from PubChem (CID 15637305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).