(4-amino-3-nitrophenyl)-thiophen-2-ylmethanone

C11H8N2O3S — CID 2832020

IUPAC(4-amino-3-nitrophenyl)-thiophen-2-ylmethanone
SMILESNc1ccc(C(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2
InChIKeyJYEFXNUTHWKKGY-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.47
Rot. Bonds3

About (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone

(4-amino-3-nitrophenyl)-thiophen-2-ylmethanone (PubChem CID 2832020) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-thiophen-2-ylmethanone
PubChem CID2832020
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name(4-amino-3-nitrophenyl)-thiophen-2-ylmethanone
SMILESNc1ccc(C(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2
InChIKeyJYEFXNUTHWKKGY-UHFFFAOYSA-N
XLogP2.47
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-3-nitrophenyl)-thiophen-2-ylmethanone?
The IUPAC name of (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone (CID 2832020) is (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone is Nc1ccc(C(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone?
The InChIKey is JYEFXNUTHWKKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2.
What are the key properties of (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone?
(4-amino-3-nitrophenyl)-thiophen-2-ylmethanone has a molecular weight of 248.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-thiophen-2-ylmethanone is sourced from PubChem (CID 2832020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).