5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol

C9H14N2O3S — CID 81422473

IUPAC5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol
SMILESCC(O)CC(CN)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O3S/c1-6(12)2-7(4-10)8-3-9(11(13)14)15-5-8/h3,5-7,12H,2,4,10H2,1H3
InChIKeySSQDZGLDFBEZLD-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.47
Rot. Bonds5

About 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol

5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol (PubChem CID 81422473) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol.

Molecular Properties

Compound Name5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol
PubChem CID81422473
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol
SMILESCC(O)CC(CN)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O3S/c1-6(12)2-7(4-10)8-3-9(11(13)14)15-5-8/h3,5-7,12H,2,4,10H2,1H3
InChIKeySSQDZGLDFBEZLD-UHFFFAOYSA-N
XLogP1.47
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
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

(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 171236331
(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol;hydrochloride
CID 171216718
(S)-(5-nitrothiophen-3-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171236339
(1R)-1-(5-nitrothiophen-3-yl)hexan-1-amine;hydrochloride
CID 171216686
(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
CID 131128756
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
5-nitrothiophene-3-carboxylate
CID 6975462
(5-nitrothiophen-3-yl)methanamine
CID 60749253
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol?
The IUPAC name of 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol (CID 81422473) is 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol.
What is the SMILES notation for 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol?
The canonical SMILES for 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol is CC(O)CC(CN)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol?
The InChIKey is SSQDZGLDFBEZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(12)2-7(4-10)8-3-9(11(13)14)15-5-8/h3,5-7,12H,2,4,10H2,1H3.
What are the key properties of 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol?
5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol has a molecular weight of 230.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(5-nitrothiophen-3-yl)pentan-2-ol is sourced from PubChem (CID 81422473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).