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

C13H15ClN2O5 — CID 2405108

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O5/c1-8(2)6-15-12(17)7-21-13(18)10-4-3-9(16(19)20)5-11(10)14/h3-5,8H,6-7H2,1-2H3,(H,15,17)
InChIKeyDTZNLROIBUQKGH-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.18
Rot. Bonds6

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

[2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2405108) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2405108
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O5/c1-8(2)6-15-12(17)7-21-13(18)10-4-3-9(16(19)20)5-11(10)14/h3-5,8H,6-7H2,1-2H3,(H,15,17)
InChIKeyDTZNLROIBUQKGH-UHFFFAOYSA-N
XLogP2.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.18
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-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
[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-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
Nesacaine
CID 19727
[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-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
(2-Benzamido-2-oxoethyl) 2-chloro-4-nitrobenzoate
CID 8233772

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2405108) is [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is CC(C)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is DTZNLROIBUQKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-8(2)6-15-12(17)7-21-13(18)10-4-3-9(16(19)20)5-11(10)14/h3-5,8H,6-7H2,1-2H3,(H,15,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 314.73 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2405108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).