5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile

C12H8N2O3S — CID 113324298

IUPAC5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OCc1cccs1
InChIInChI=1S/C12H8N2O3S/c13-7-9-6-10(14(15)16)3-4-12(9)17-8-11-2-1-5-18-11/h1-6H,8H2
InChIKeyNKKJFLUOYDRUKR-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.11
Rot. Bonds4

About 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile

5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile (PubChem CID 113324298) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
PubChem CID113324298
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OCc1cccs1
InChIInChI=1S/C12H8N2O3S/c13-7-9-6-10(14(15)16)3-4-12(9)17-8-11-2-1-5-18-11/h1-6H,8H2
InChIKeyNKKJFLUOYDRUKR-UHFFFAOYSA-N
XLogP3.11
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
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

(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60889783
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
CID 9476157
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319
3-cyano-4-ethoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 171134147
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4723257
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63775464

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile?
The IUPAC name of 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile (CID 113324298) is 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile?
The canonical SMILES for 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1OCc1cccs1.
What is the InChIKey of 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile?
The InChIKey is NKKJFLUOYDRUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c13-7-9-6-10(14(15)16)3-4-12(9)17-8-11-2-1-5-18-11/h1-6H,8H2.
What are the key properties of 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile?
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile has a molecular weight of 260.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 113324298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).