(5-amino-4-nitrothiophen-2-yl)-phenylmethanone

C11H8N2O3S — CID 13352336

IUPAC(5-amino-4-nitrothiophen-2-yl)-phenylmethanone
SMILESNc1sc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O3S/c12-11-8(13(15)16)6-9(17-11)10(14)7-4-2-1-3-5-7/h1-6H,12H2
InChIKeyQJJSRXPROQAOQL-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.47
Rot. Bonds3

About (5-amino-4-nitrothiophen-2-yl)-phenylmethanone

(5-amino-4-nitrothiophen-2-yl)-phenylmethanone (PubChem CID 13352336) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is (5-amino-4-nitrothiophen-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-amino-4-nitrothiophen-2-yl)-phenylmethanone
PubChem CID13352336
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name(5-amino-4-nitrothiophen-2-yl)-phenylmethanone
SMILESNc1sc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O3S/c12-11-8(13(15)16)6-9(17-11)10(14)7-4-2-1-3-5-7/h1-6H,12H2
InChIKeyQJJSRXPROQAOQL-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one
CID 521390
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
(5-benzoylthiophen-2-yl)-phenylmethanone;boranuide
CID 158491316
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
CID 88507733
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-nitrothiophen-2-yl)-phenylmethanone?
The IUPAC name of (5-amino-4-nitrothiophen-2-yl)-phenylmethanone (CID 13352336) is (5-amino-4-nitrothiophen-2-yl)-phenylmethanone.
What is the SMILES notation for (5-amino-4-nitrothiophen-2-yl)-phenylmethanone?
The canonical SMILES for (5-amino-4-nitrothiophen-2-yl)-phenylmethanone is Nc1sc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (5-amino-4-nitrothiophen-2-yl)-phenylmethanone?
The InChIKey is QJJSRXPROQAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c12-11-8(13(15)16)6-9(17-11)10(14)7-4-2-1-3-5-7/h1-6H,12H2.
What are the key properties of (5-amino-4-nitrothiophen-2-yl)-phenylmethanone?
(5-amino-4-nitrothiophen-2-yl)-phenylmethanone 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 (5-amino-4-nitrothiophen-2-yl)-phenylmethanone is sourced from PubChem (CID 13352336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).