[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

C16H19ClN2O5 — CID 2366966

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1
InChIInChI=1S/C16H19ClN2O5/c1-18(11-5-3-2-4-6-11)15(20)10-24-16(21)13-8-7-12(19(22)23)9-14(13)17/h7-9,11H,2-6,10H2,1H3
InChIKeyKUWVPNJGPAZDLQ-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.20
Rot. Bonds5

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2366966) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2366966
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1
InChIInChI=1S/C16H19ClN2O5/c1-18(11-5-3-2-4-6-11)15(20)10-24-16(21)13-8-7-12(19(22)23)9-14(13)17/h7-9,11H,2-6,10H2,1H3
InChIKeyKUWVPNJGPAZDLQ-UHFFFAOYSA-N
XLogP3.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.20
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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Related Compounds

Chloroprocaine
CID 8612
(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2096562
[2-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2405113
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 4126138
(2-Benzamido-2-oxoethyl) 2-chloro-4-nitrobenzoate
CID 8233772

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2366966) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is KUWVPNJGPAZDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-18(11-5-3-2-4-6-11)15(20)10-24-16(21)13-8-7-12(19(22)23)9-14(13)17/h7-9,11H,2-6,10H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 354.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2366966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).