1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one

C8H10N2O3S — CID 521390

IUPAC1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C8H10N2O3S/c1-4(2)7(11)6-3-5(10(12)13)8(9)14-6/h3-4H,9H2,1-2H3
InChIKeyPDZNMUNHHSBCLG-UHFFFAOYSA-N
MW214.25 g/mol
LogP2.08
Rot. Bonds3

About 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one

1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one (PubChem CID 521390) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one
PubChem CID521390
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C8H10N2O3S/c1-4(2)7(11)6-3-5(10(12)13)8(9)14-6/h3-4H,9H2,1-2H3
InChIKeyPDZNMUNHHSBCLG-UHFFFAOYSA-N
XLogP2.08
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 52.08
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

(5-amino-4-nitrothiophen-2-yl)-phenylmethanone
CID 13352336
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
CID 171374336
ethane;2-methyl-1-thieno[2,3-c]thiophen-2-ylpropan-1-one
CID 144934097
5-amino-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80746926
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
5-amino-N-ethyl-N-(2-methylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80746593
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
5-amino-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102700474

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one (CID 521390) is 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one is CC(C)C(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one?
The InChIKey is PDZNMUNHHSBCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-4(2)7(11)6-3-5(10(12)13)8(9)14-6/h3-4H,9H2,1-2H3.
What are the key properties of 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one?
1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one has a molecular weight of 214.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 521390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).