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

C12H10ClN3O5 — CID 46790449

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESN#CCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H10ClN3O5/c13-10-3-2-8(16(19)20)6-9(10)12(18)21-7-11(17)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,17)
InChIKeyZRQUXOYIXDZHMV-UHFFFAOYSA-N
MW311.68 g/mol
LogP1.43
Rot. Bonds6

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

[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 46790449) has the molecular formula C12H10ClN3O5 and a molecular weight of 311.68 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID46790449
Molecular FormulaC12H10ClN3O5
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESN#CCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H10ClN3O5/c13-10-3-2-8(16(19)20)6-9(10)12(18)21-7-11(17)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,17)
InChIKeyZRQUXOYIXDZHMV-UHFFFAOYSA-N
XLogP1.43
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764105
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902125
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 46790449) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is N#CCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is ZRQUXOYIXDZHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5/c13-10-3-2-8(16(19)20)6-9(10)12(18)21-7-11(17)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,17).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 311.68 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 46790449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).