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

C12H11ClN2O5 — CID 2097880

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H11ClN2O5/c13-7-1-4-9(10(5-7)15(18)19)12(17)20-6-11(16)14-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,14,16)
InChIKeyTUXONLWTPGAAIP-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.68
Rot. Bonds5

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

[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2097880) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID2097880
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H11ClN2O5/c13-7-1-4-9(10(5-7)15(18)19)12(17)20-6-11(16)14-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,14,16)
InChIKeyTUXONLWTPGAAIP-UHFFFAOYSA-N
XLogP1.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.68
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-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9416010
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500066
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380
[2-(cycloheptylamino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4803859
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 2097880) is [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is TUXONLWTPGAAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c13-7-1-4-9(10(5-7)15(18)19)12(17)20-6-11(16)14-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,14,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 298.68 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2097880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).