N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine

C9H12N2O2S — CID 130978442

IUPACN-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine
SMILESC=CC(C)Nc1sc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H12N2O2S/c1-4-7(3)10-9-6(2)5-8(14-9)11(12)13/h4-5,7,10H,1H2,2-3H3
InChIKeyNUMVNPFEXSNBBZ-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.95
Rot. Bonds4

About N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine

N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine (PubChem CID 130978442) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine
PubChem CID130978442
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC NameN-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine
SMILESC=CC(C)Nc1sc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H12N2O2S/c1-4-7(3)10-9-6(2)5-8(14-9)11(12)13/h4-5,7,10H,1H2,2-3H3
InChIKeyNUMVNPFEXSNBBZ-UHFFFAOYSA-N
XLogP2.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine?
The IUPAC name of N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine (CID 130978442) is N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine.
What is the SMILES notation for N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine?
The canonical SMILES for N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine is C=CC(C)Nc1sc([N+](=O)[O-])cc1C.
What is the InChIKey of N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine?
The InChIKey is NUMVNPFEXSNBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-4-7(3)10-9-6(2)5-8(14-9)11(12)13/h4-5,7,10H,1H2,2-3H3.
What are the key properties of N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine?
N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine has a molecular weight of 212.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine is sourced from PubChem (CID 130978442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).