[2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

C14H22N2O5 — CID 56798465

IUPAC[2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCCCC1N(C)C(=O)COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-9-5-3-4-6-11(9)15(2)13(17)8-21-14(18)10-7-12(10)16(19)20/h9-12H,3-8H2,1-2H3
InChIKeyYQTMMHJVRSSAGY-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.23
Rot. Bonds5

About [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

[2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (PubChem CID 56798465) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
PubChem CID56798465
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name[2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCCCC1N(C)C(=O)COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O5/c1-9-5-3-4-6-11(9)15(2)13(17)8-21-14(18)10-7-12(10)16(19)20/h9-12H,3-8H2,1-2H3
InChIKeyYQTMMHJVRSSAGY-UHFFFAOYSA-N
XLogP1.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
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 [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (CID 56798465) is [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is CC1CCCCC1N(C)C(=O)COC(=O)C1CC1[N+](=O)[O-].
What is the InChIKey of [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The InChIKey is YQTMMHJVRSSAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-9-5-3-4-6-11(9)15(2)13(17)8-21-14(18)10-7-12(10)16(19)20/h9-12H,3-8H2,1-2H3.
What are the key properties of [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
[2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(2-methylcyclohexyl)amino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 56798465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).