[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C15H16N2O5 — CID 9065578

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c18-14(10-22-15(19)9-11-5-1-2-6-11)16-12-7-3-4-8-13(12)17(20)21/h1,3-5,7-8,11H,2,6,9-10H2,(H,16,18)/t11-/m0/s1
InChIKeyPNPDERJDSDBMHN-NSHDSACASA-N
MW304.30 g/mol
LogP2.43
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065578) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065578
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c18-14(10-22-15(19)9-11-5-1-2-6-11)16-12-7-3-4-8-13(12)17(20)21/h1,3-5,7-8,11H,2,6,9-10H2,(H,16,18)/t11-/m0/s1
InChIKeyPNPDERJDSDBMHN-NSHDSACASA-N
XLogP2.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065484
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066149
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9066166
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065461
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065488
[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807700
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065420
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065495
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065810
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065641

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065578) is [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is O=C(COC(=O)C[C@H]1C=CCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is PNPDERJDSDBMHN-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O5/c18-14(10-22-15(19)9-11-5-1-2-6-11)16-12-7-3-4-8-13(12)17(20)21/h1,3-5,7-8,11H,2,6,9-10H2,(H,16,18)/t11-/m0/s1.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 304.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).