[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate

C13H13ClN2O5 — CID 7717254

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c14-9-4-5-11(16(19)20)10(6-9)15-12(17)7-21-13(18)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,15,17)
InChIKeyHSOHUMOGWOTQFX-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.53
Rot. Bonds5

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 7717254) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID7717254
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c14-9-4-5-11(16(19)20)10(6-9)15-12(17)7-21-13(18)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,15,17)
InChIKeyHSOHUMOGWOTQFX-UHFFFAOYSA-N
XLogP2.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.53
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-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174367
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791322
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265552
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426103

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate (CID 7717254) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is HSOHUMOGWOTQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c14-9-4-5-11(16(19)20)10(6-9)15-12(17)7-21-13(18)8-2-1-3-8/h4-6,8H,1-3,7H2,(H,15,17).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 312.71 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 7717254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).