[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate

C13H14ClN3O6 — CID 2405113

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClN3O6/c1-7(2)15-13(20)16-11(18)6-23-12(19)9-4-3-8(17(21)22)5-10(9)14/h3-5,7H,6H2,1-2H3,(H2,15,16,18,20)
InChIKeyHAKZTMJBAIQATA-UHFFFAOYSA-N
MW343.72 g/mol
LogP1.64
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2405113) has the molecular formula C13H14ClN3O6 and a molecular weight of 343.72 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
PubChem CID2405113
Molecular FormulaC13H14ClN3O6
Molecular Weight343.72 g/mol
Exact Mass343.06
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClN3O6/c1-7(2)15-13(20)16-11(18)6-23-12(19)9-4-3-8(17(21)22)5-10(9)14/h3-5,7H,6H2,1-2H3,(H2,15,16,18,20)
InChIKeyHAKZTMJBAIQATA-UHFFFAOYSA-N
XLogP1.64
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(Azepan-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2365328
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
(2-Benzamido-2-oxoethyl) 2-chloro-4-nitrobenzoate
CID 8233772
[2-(2-Methylpropylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2405108
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 24979047
Ethyl 4-[2-(2-chloro-4-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7718450
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2437192
Morpholinium 2-chloro-4-nitrobenzoate
CID 139058394
[2-(2-Fluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 1662430
[2-(4-Fluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 1711231

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate (CID 2405113) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate is CC(C)NC(=O)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is HAKZTMJBAIQATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O6/c1-7(2)15-13(20)16-11(18)6-23-12(19)9-4-3-8(17(21)22)5-10(9)14/h3-5,7H,6H2,1-2H3,(H2,15,16,18,20).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 343.72 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2405113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).