3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol

C9H13NO4S — CID 165145520

IUPAC3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol
SMILESCOc1ccsc1C(CCO)C[N+](=O)[O-]
InChIInChI=1S/C9H13NO4S/c1-14-8-3-5-15-9(8)7(2-4-11)6-10(12)13/h3,5,7,11H,2,4,6H2,1H3
InChIKeyVEZZTUGBQWMGPK-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.50
Rot. Bonds6

About 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol

3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol (PubChem CID 165145520) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol.

Molecular Properties

Compound Name3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol
PubChem CID165145520
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol
SMILESCOc1ccsc1C(CCO)C[N+](=O)[O-]
InChIInChI=1S/C9H13NO4S/c1-14-8-3-5-15-9(8)7(2-4-11)6-10(12)13/h3,5,7,11H,2,4,6H2,1H3
InChIKeyVEZZTUGBQWMGPK-UHFFFAOYSA-N
XLogP1.50
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
CID 71619339
1-(3-methoxythiophen-2-yl)decan-1-ol
CID 115782906
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
3-(2-methoxyphenyl)pentane-1,5-diol
CID 51050570
2-(aminomethyl)-1-(3-methoxythiophen-2-yl)pentan-1-ol
CID 81128612
4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)butan-1-amine
CID 104992725
1-(3-methoxythiophen-2-yl)propylhydrazine
CID 105281967
2-ethyl-1-(3-methoxythiophen-2-yl)butan-1-amine
CID 105013840
5-nitro-4-(2,3,4-trimethoxyphenyl)pentanal
CID 54278381
1-[5-(methoxymethyl)furan-2-yl]-1-(3-methoxythiophen-2-yl)-N-methylmethanamine
CID 113461762
2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
CID 71501349
2-[4-nitro-3-(2,3,4-trimethoxyphenyl)butyl]-1,3-dioxolane
CID 67604791

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol?
The IUPAC name of 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol (CID 165145520) is 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol.
What is the SMILES notation for 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol?
The canonical SMILES for 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol is COc1ccsc1C(CCO)C[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol?
The InChIKey is VEZZTUGBQWMGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-14-8-3-5-15-9(8)7(2-4-11)6-10(12)13/h3,5,7,11H,2,4,6H2,1H3.
What are the key properties of 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol?
3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol has a molecular weight of 231.27 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxythiophen-2-yl)-4-nitrobutan-1-ol is sourced from PubChem (CID 165145520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).