[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate

C16H20N2O5 — CID 2623721

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCCC1
InChIInChI=1S/C16H20N2O5/c19-15(17-10-12-5-2-1-3-6-12)11-23-16(20)13-7-4-8-14(9-13)18(21)22/h4,7-9,12H,1-3,5-6,10-11H2,(H,17,19)
InChIKeyPQYSFOYQAHKPHG-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.45
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2623721) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2623721
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCCC1
InChIInChI=1S/C16H20N2O5/c19-15(17-10-12-5-2-1-3-6-12)11-23-16(20)13-7-4-8-14(9-13)18(21)22/h4,7-9,12H,1-3,5-6,10-11H2,(H,17,19)
InChIKeyPQYSFOYQAHKPHG-UHFFFAOYSA-N
XLogP2.45
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
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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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
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1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580285
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate (CID 2623721) is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is PQYSFOYQAHKPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c19-15(17-10-12-5-2-1-3-6-12)11-23-16(20)13-7-4-8-14(9-13)18(21)22/h4,7-9,12H,1-3,5-6,10-11H2,(H,17,19).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 320.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2623721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).