4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid

C10H16N2O6 — CID 15133132

IUPAC4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H16N2O6/c13-9(5-6-10(14)15)11-7-1-3-8(4-2-7)18-12(16)17/h7-8H,1-6H2,(H,11,13)(H,14,15)
InChIKeyANSYODIULYNJMG-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.49
Rot. Bonds6

About 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid

4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid (PubChem CID 15133132) has the molecular formula C10H16N2O6 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid
PubChem CID15133132
Molecular FormulaC10H16N2O6
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H16N2O6/c13-9(5-6-10(14)15)11-7-1-3-8(4-2-7)18-12(16)17/h7-8H,1-6H2,(H,11,13)(H,14,15)
InChIKeyANSYODIULYNJMG-UHFFFAOYSA-N
XLogP0.49
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid (CID 15133132) is 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid?
The InChIKey is ANSYODIULYNJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6/c13-9(5-6-10(14)15)11-7-1-3-8(4-2-7)18-12(16)17/h7-8H,1-6H2,(H,11,13)(H,14,15).
What are the key properties of 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid?
4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrooxycyclohexyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 15133132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).