6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid

C15H14N2O5 — CID 67840488

IUPAC6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid
SMILESCC(CCC#N)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H14N2O5/c1-10(3-2-8-16)14(18)13(15(19)20)9-11-4-6-12(7-5-11)17(21)22/h4-7,9-10H,2-3H2,1H3,(H,19,20)
InChIKeyPVIDBFDOVZCBFV-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.57
Rot. Bonds7

About 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid

6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid (PubChem CID 67840488) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid.

Molecular Properties

Compound Name6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid
PubChem CID67840488
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid
SMILESCC(CCC#N)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H14N2O5/c1-10(3-2-8-16)14(18)13(15(19)20)9-11-4-6-12(7-5-11)17(21)22/h4-7,9-10H,2-3H2,1H3,(H,19,20)
InChIKeyPVIDBFDOVZCBFV-UHFFFAOYSA-N
XLogP2.57
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid
CID 67840487
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550

Frequently Asked Questions

What is the IUPAC name of 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid?
The IUPAC name of 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid (CID 67840488) is 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid.
What is the SMILES notation for 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid?
The canonical SMILES for 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid is CC(CCC#N)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid?
The InChIKey is PVIDBFDOVZCBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-10(3-2-8-16)14(18)13(15(19)20)9-11-4-6-12(7-5-11)17(21)22/h4-7,9-10H,2-3H2,1H3,(H,19,20).
What are the key properties of 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid?
6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid has a molecular weight of 302.29 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid is sourced from PubChem (CID 67840488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).