4-(5-nitrothiophen-2-yl)aniline;hydrochloride

C10H9ClN2O2S — CID 134157842

IUPAC4-(5-nitrothiophen-2-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(-c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C10H8N2O2S.ClH/c11-8-3-1-7(2-4-8)9-5-6-10(15-9)12(13)14;/h1-6H,11H2;1H
InChIKeyDIPXCUYNFSOYBA-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.33
Rot. Bonds2

About 4-(5-nitrothiophen-2-yl)aniline;hydrochloride

4-(5-nitrothiophen-2-yl)aniline;hydrochloride (PubChem CID 134157842) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 4-(5-nitrothiophen-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(5-nitrothiophen-2-yl)aniline;hydrochloride
PubChem CID134157842
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name4-(5-nitrothiophen-2-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(-c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C10H8N2O2S.ClH/c11-8-3-1-7(2-4-8)9-5-6-10(15-9)12(13)14;/h1-6H,11H2;1H
InChIKeyDIPXCUYNFSOYBA-UHFFFAOYSA-N
XLogP3.33
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-(5-nitrothiophen-2-yl)aniline;hydrochloride?
The IUPAC name of 4-(5-nitrothiophen-2-yl)aniline;hydrochloride (CID 134157842) is 4-(5-nitrothiophen-2-yl)aniline;hydrochloride.
What is the SMILES notation for 4-(5-nitrothiophen-2-yl)aniline;hydrochloride?
The canonical SMILES for 4-(5-nitrothiophen-2-yl)aniline;hydrochloride is Cl.Nc1ccc(-c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-(5-nitrothiophen-2-yl)aniline;hydrochloride?
The InChIKey is DIPXCUYNFSOYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S.ClH/c11-8-3-1-7(2-4-8)9-5-6-10(15-9)12(13)14;/h1-6H,11H2;1H.
What are the key properties of 4-(5-nitrothiophen-2-yl)aniline;hydrochloride?
4-(5-nitrothiophen-2-yl)aniline;hydrochloride has a molecular weight of 256.71 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitrothiophen-2-yl)aniline;hydrochloride is sourced from PubChem (CID 134157842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).