[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate

C16H20N2O6 — CID 24817078

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CCCC1
InChIInChI=1S/C16H20N2O6/c1-10(24-16(20)11-5-3-4-6-11)15(19)17-13-9-12(18(21)22)7-8-14(13)23-2/h7-11H,3-6H2,1-2H3,(H,17,19)
InChIKeyXDFXFUKOGOGPER-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.66
Rot. Bonds6

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate (PubChem CID 24817078) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
PubChem CID24817078
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CCCC1
InChIInChI=1S/C16H20N2O6/c1-10(24-16(20)11-5-3-4-6-11)15(19)17-13-9-12(18(21)22)7-8-14(13)23-2/h7-11H,3-6H2,1-2H3,(H,17,19)
InChIKeyXDFXFUKOGOGPER-UHFFFAOYSA-N
XLogP2.66
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.66
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

5'-Nitro-2'-propoxyacetanilide
CID 68377
Acetamide, N-(2-methoxy-5-nitrophenyl)-
CID 97239
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] acetate
CID 2351966
[2-(4-Methoxyanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2424612
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 6258795
N-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide
CID 674958
N-(2-methoxy-5-nitrophenyl)propanamide
CID 2176144
N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 891067
N-(2-methoxy-5-nitrophenyl)-3,3-diphenylpropanamide
CID 1362633
[2-(2-Methoxy-5-nitroanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2112476
2-({5-Nitro-2-methoxyanilino}carbonyl)cyclohexanecarboxylic acid
CID 2884820

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate (CID 24817078) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C1CCCC1.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The InChIKey is XDFXFUKOGOGPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10(24-16(20)11-5-3-4-6-11)15(19)17-13-9-12(18(21)22)7-8-14(13)23-2/h7-11H,3-6H2,1-2H3,(H,17,19).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate is sourced from PubChem (CID 24817078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).