methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate

C14H13NO5 — CID 102482837

IUPACmethyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2[N+](=O)[O-])C=CC(=O)C1
InChIInChI=1S/C14H13NO5/c1-20-13(17)14(7-6-11(16)9-14)8-10-4-2-3-5-12(10)15(18)19/h2-7H,8-9H2,1H3/t14-/m0/s1
InChIKeyRSDMEWHOVJQAGE-AWEZNQCLSA-N
MW275.26 g/mol
LogP1.83
Rot. Bonds4

About methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate

methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 102482837) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID102482837
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2[N+](=O)[O-])C=CC(=O)C1
InChIInChI=1S/C14H13NO5/c1-20-13(17)14(7-6-11(16)9-14)8-10-4-2-3-5-12(10)15(18)19/h2-7H,8-9H2,1H3/t14-/m0/s1
InChIKeyRSDMEWHOVJQAGE-AWEZNQCLSA-N
XLogP1.83
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
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

methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate
CID 44541711
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 25171927
methyl (1R)-1-benzyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102482847
1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
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CID 10850187
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
methanol;(2-nitrophenyl)methanol
CID 70046885

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate (CID 102482837) is methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)[C@]1(Cc2ccccc2[N+](=O)[O-])C=CC(=O)C1.
What is the InChIKey of methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is RSDMEWHOVJQAGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13NO5/c1-20-13(17)14(7-6-11(16)9-14)8-10-4-2-3-5-12(10)15(18)19/h2-7H,8-9H2,1H3/t14-/m0/s1.
What are the key properties of methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 102482837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).