[2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C10H9ClN2O5 — CID 2441426

IUPAC[2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O5/c1-12-9(14)5-18-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,14)
InChIKeyOQGFQXACQDXFBQ-UHFFFAOYSA-N
MW272.64 g/mol
LogP1.15
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2441426) has the molecular formula C10H9ClN2O5 and a molecular weight of 272.64 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2441426
Molecular FormulaC10H9ClN2O5
Molecular Weight272.64 g/mol
Exact Mass272.02
IUPAC Name[2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O5/c1-12-9(14)5-18-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,14)
InChIKeyOQGFQXACQDXFBQ-UHFFFAOYSA-N
XLogP1.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.64
LogP ≤ 51.15
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

Chloroprocaine
CID 8612
Chloroprocaine Hydrochloride
CID 441348
[2-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
Nesacaine
CID 19727
Methyl 2-chloro-4-nitrobenzoate
CID 83343
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2405113
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
(2-Benzamido-2-oxoethyl) 2-chloro-4-nitrobenzoate
CID 8233772
[3-(Tert-butylamino)-2-hydroxypropyl] 2-chloro-4-nitrobenzoate
CID 44264057
[2-(Cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2084664

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2441426) is [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is OQGFQXACQDXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5/c1-12-9(14)5-18-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 272.64 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2441426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).