N-benzyl-3-nitrothiophen-2-amine

C11H10N2O2S — CID 2821118

IUPACN-benzyl-3-nitrothiophen-2-amine
SMILESO=[N+]([O-])c1ccsc1NCc1ccccc1
InChIInChI=1S/C11H10N2O2S/c14-13(15)10-6-7-16-11(10)12-8-9-4-2-1-3-5-9/h1-7,12H,8H2
InChIKeyWGIWMLUJLWMJOL-UHFFFAOYSA-N
MW234.28 g/mol
LogP3.27
Rot. Bonds4

About N-benzyl-3-nitrothiophen-2-amine

N-benzyl-3-nitrothiophen-2-amine (PubChem CID 2821118) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is N-benzyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-benzyl-3-nitrothiophen-2-amine
PubChem CID2821118
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC NameN-benzyl-3-nitrothiophen-2-amine
SMILESO=[N+]([O-])c1ccsc1NCc1ccccc1
InChIInChI=1S/C11H10N2O2S/c14-13(15)10-6-7-16-11(10)12-8-9-4-2-1-3-5-9/h1-7,12H,8H2
InChIKeyWGIWMLUJLWMJOL-UHFFFAOYSA-N
XLogP3.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-nitrothiophen-2-amine?
The IUPAC name of N-benzyl-3-nitrothiophen-2-amine (CID 2821118) is N-benzyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-benzyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-benzyl-3-nitrothiophen-2-amine is O=[N+]([O-])c1ccsc1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-nitrothiophen-2-amine?
The InChIKey is WGIWMLUJLWMJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-13(15)10-6-7-16-11(10)12-8-9-4-2-1-3-5-9/h1-7,12H,8H2.
What are the key properties of N-benzyl-3-nitrothiophen-2-amine?
N-benzyl-3-nitrothiophen-2-amine has a molecular weight of 234.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 2821118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).