[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate

C13H14N2O6 — CID 2112476

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CC1
InChIInChI=1S/C13H14N2O6/c1-20-11-5-4-9(15(18)19)6-10(11)14-12(16)7-21-13(17)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,14,16)
InChIKeyFQTQCBWCGQGGCD-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.50
Rot. Bonds6

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 2112476) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate
PubChem CID2112476
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CC1
InChIInChI=1S/C13H14N2O6/c1-20-11-5-4-9(15(18)19)6-10(11)14-12(16)7-21-13(17)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,14,16)
InChIKeyFQTQCBWCGQGGCD-UHFFFAOYSA-N
XLogP1.50
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

3'-Nitro-p-acetophenetidide
CID 15685
5'-Nitro-2'-propoxyacetanilide
CID 68377
4'-Methoxy-3'-nitroacetanilide
CID 95043
Acetamide, N-(2-methoxy-5-nitrophenyl)-
CID 97239
Butanoic acid, 3-[[5-(acetylamino)-2-methoxyphenyl]amino]-, ethyl ester
CID 172818
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] acetate
CID 2351966
N-(3-nitrophenyl)-2-phenoxypropanamide
CID 2891445
N-(2-methoxy-5-nitrophenyl)-2-oxopiperidine-3-carboxamide
CID 2913143
[2-(4-Ethoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4675064
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 6258795
1-(2-Methoxy-5-nitroanilino)-1-oxopropan-2-yl cyclopentanecarboxylate
CID 24817078

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate (CID 2112476) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CC1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is FQTQCBWCGQGGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-20-11-5-4-9(15(18)19)6-10(11)14-12(16)7-21-13(17)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,14,16).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 294.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 2112476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).