[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

C15H20N2O5S — CID 25162785

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC1CCCCC1C
InChIInChI=1S/C15H20N2O5S/c1-9-5-3-4-6-11(9)16-14(18)10(2)22-15(19)12-7-8-13(23-12)17(20)21/h7-11H,3-6H2,1-2H3,(H,16,18)
InChIKeyWOBHOUZCIXUNIJ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.90
Rot. Bonds5

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 25162785) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID25162785
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC1CCCCC1C
InChIInChI=1S/C15H20N2O5S/c1-9-5-3-4-6-11(9)16-14(18)10(2)22-15(19)12-7-8-13(23-12)17(20)21/h7-11H,3-6H2,1-2H3,(H,16,18)
InChIKeyWOBHOUZCIXUNIJ-UHFFFAOYSA-N
XLogP2.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 25162785) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is WOBHOUZCIXUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-9-5-3-4-6-11(9)16-14(18)10(2)22-15(19)12-7-8-13(23-12)17(20)21/h7-11H,3-6H2,1-2H3,(H,16,18).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 25162785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).