(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol

C12H10N2O6S — CID 103942289

IUPAC(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H10N2O6S/c1-7(15)11-6-10(14(18)19)12(21-11)20-9-4-2-8(3-5-9)13(16)17/h2-7,15H,1H3/t7-/m1/s1
InChIKeyRBKLXFCIOJSESP-SSDOTTSWSA-N
MW310.29 g/mol
LogP3.41
Rot. Bonds5

About (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol

(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol (PubChem CID 103942289) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
PubChem CID103942289
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H10N2O6S/c1-7(15)11-6-10(14(18)19)12(21-11)20-9-4-2-8(3-5-9)13(16)17/h2-7,15H,1H3/t7-/m1/s1
InChIKeyRBKLXFCIOJSESP-SSDOTTSWSA-N
XLogP3.41
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
CID 103942197
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585
3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942180
(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
CID 103942325
(1R)-1-[5-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol (CID 103942289) is (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol?
The InChIKey is RBKLXFCIOJSESP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-7(15)11-6-10(14(18)19)12(21-11)20-9-4-2-8(3-5-9)13(16)17/h2-7,15H,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol?
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol has a molecular weight of 310.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol is sourced from PubChem (CID 103942289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).