3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile

C11H13N3O3S — CID 112623009

IUPAC3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)CC(C)C#N)s1
InChIInChI=1S/C11H13N3O3S/c1-7(5-12)6-13(3)11-9(14(16)17)4-10(18-11)8(2)15/h4,7H,6H2,1-3H3
InChIKeyGAGVMBMISPAZOH-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.45
Rot. Bonds5

About 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile

3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile (PubChem CID 112623009) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
PubChem CID112623009
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)CC(C)C#N)s1
InChIInChI=1S/C11H13N3O3S/c1-7(5-12)6-13(3)11-9(14(16)17)4-10(18-11)8(2)15/h4,7H,6H2,1-3H3
InChIKeyGAGVMBMISPAZOH-UHFFFAOYSA-N
XLogP2.45
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964042
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972
1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622993
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964157
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 106916389
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile
CID 102713971

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile (CID 112623009) is 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile is CC(=O)c1cc([N+](=O)[O-])c(N(C)CC(C)C#N)s1.
What is the InChIKey of 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile?
The InChIKey is GAGVMBMISPAZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(5-12)6-13(3)11-9(14(16)17)4-10(18-11)8(2)15/h4,7H,6H2,1-3H3.
What are the key properties of 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile?
3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile has a molecular weight of 267.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 112623009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).