2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid

C12H11NO5 — CID 57160343

IUPAC2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
SMILESCCC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H11NO5/c1-2-11(14)9(12(15)16)7-8-5-3-4-6-10(8)13(17)18/h3-7H,2H2,1H3,(H,15,16)
InChIKeyHZOVJLGOTNBIOY-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.04
Rot. Bonds5

About 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid

2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid (PubChem CID 57160343) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
PubChem CID57160343
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
SMILESCCC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H11NO5/c1-2-11(14)9(12(15)16)7-8-5-3-4-6-10(8)13(17)18/h3-7H,2H2,1H3,(H,15,16)
InChIKeyHZOVJLGOTNBIOY-UHFFFAOYSA-N
XLogP2.04
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
2-[(2-nitrophenyl)methylidene]-3-oxo-6-phenylmethoxyhexanoic acid
CID 56991090
2-[(2-nitrophenyl)methylidene]pentanal
CID 146503293
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid?
The IUPAC name of 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid (CID 57160343) is 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid.
What is the SMILES notation for 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid?
The canonical SMILES for 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid is CCC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid?
The InChIKey is HZOVJLGOTNBIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-2-11(14)9(12(15)16)7-8-5-3-4-6-10(8)13(17)18/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid?
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid has a molecular weight of 249.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid is sourced from PubChem (CID 57160343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).