2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile

C14H12N2O4S — CID 103942197

IUPAC2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(Oc2ccc(CC#N)cc2)s1
InChIInChI=1S/C14H12N2O4S/c1-9(17)13-8-12(16(18)19)14(21-13)20-11-4-2-10(3-5-11)6-7-15/h2-5,8-9,17H,6H2,1H3/t9-/m1/s1
InChIKeyUEINYGRTHZOZNK-SECBINFHSA-N
MW304.33 g/mol
LogP3.57
Rot. Bonds5

About 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile

2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile (PubChem CID 103942197) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
PubChem CID103942197
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(Oc2ccc(CC#N)cc2)s1
InChIInChI=1S/C14H12N2O4S/c1-9(17)13-8-12(16(18)19)14(21-13)20-11-4-2-10(3-5-11)6-7-15/h2-5,8-9,17H,6H2,1H3/t9-/m1/s1
InChIKeyUEINYGRTHZOZNK-SECBINFHSA-N
XLogP3.57
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585
3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
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
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
(1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol
CID 104893661
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile (CID 103942197) is 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile is C[C@@H](O)c1cc([N+](=O)[O-])c(Oc2ccc(CC#N)cc2)s1.
What is the InChIKey of 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile?
The InChIKey is UEINYGRTHZOZNK-SECBINFHSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-9(17)13-8-12(16(18)19)14(21-13)20-11-4-2-10(3-5-11)6-7-15/h2-5,8-9,17H,6H2,1H3/t9-/m1/s1.
What are the key properties of 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile?
2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile has a molecular weight of 304.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile is sourced from PubChem (CID 103942197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).