[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C13H10ClN5O5 — CID 2686440

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN5O5/c14-8-2-1-7(5-9(8)19(22)23)18-10(20)6-24-13(21)11-12(15)17-4-3-16-11/h1-5H,6H2,(H2,15,17)(H,18,20)
InChIKeyIXJRDGFEYMCSLS-UHFFFAOYSA-N
MW351.71 g/mol
LogP1.42
Rot. Bonds5

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2686440) has the molecular formula C13H10ClN5O5 and a molecular weight of 351.71 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2686440
Molecular FormulaC13H10ClN5O5
Molecular Weight351.71 g/mol
Exact Mass351.04
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN5O5/c14-8-2-1-7(5-9(8)19(22)23)18-10(20)6-24-13(21)11-12(15)17-4-3-16-11/h1-5H,6H2,(H2,15,17)(H,18,20)
InChIKeyIXJRDGFEYMCSLS-UHFFFAOYSA-N
XLogP1.42
TPSA150.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2644053
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
N-(4-chloro-3-nitrophenyl)-2-(4-iodophenoxy)acetamide
CID 35987063
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41188121
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2387589
2-(4-bromo-2-ethylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 19202492
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2686440) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is IXJRDGFEYMCSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O5/c14-8-2-1-7(5-9(8)19(22)23)18-10(20)6-24-13(21)11-12(15)17-4-3-16-11/h1-5H,6H2,(H2,15,17)(H,18,20).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 351.71 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2686440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).