[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate

C12H11ClN2O7 — CID 2590130

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O7/c1-2-21-12(18)14-10(16)6-22-11(17)8-5-7(13)3-4-9(8)15(19)20/h3-5H,2,6H2,1H3,(H,14,16,18)
InChIKeyKTCPXPZAROHINU-UHFFFAOYSA-N
MW330.68 g/mol
LogP1.68
Rot. Bonds5

About [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2590130) has the molecular formula C12H11ClN2O7 and a molecular weight of 330.68 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID2590130
Molecular FormulaC12H11ClN2O7
Molecular Weight330.68 g/mol
Exact Mass330.03
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O7/c1-2-21-12(18)14-10(16)6-22-11(17)8-5-7(13)3-4-9(8)15(19)20/h3-5H,2,6H2,1H3,(H,14,16,18)
InChIKeyKTCPXPZAROHINU-UHFFFAOYSA-N
XLogP1.68
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8603990
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286249
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604082
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 2590130) is [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is CCOC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is KTCPXPZAROHINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O7/c1-2-21-12(18)14-10(16)6-22-11(17)8-5-7(13)3-4-9(8)15(19)20/h3-5H,2,6H2,1H3,(H,14,16,18).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 330.68 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2590130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).