7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid

C15H14N2O5 — CID 67840487

IUPAC7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid
SMILESN#CCCCCC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H14N2O5/c16-9-3-1-2-4-14(18)13(15(19)20)10-11-5-7-12(8-6-11)17(21)22/h5-8,10H,1-4H2,(H,19,20)
InChIKeyALLPUUDDJOASIC-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.72
Rot. Bonds8

About 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid

7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid (PubChem CID 67840487) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid.

Molecular Properties

Compound Name7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid
PubChem CID67840487
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid
SMILESN#CCCCCC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H14N2O5/c16-9-3-1-2-4-14(18)13(15(19)20)10-11-5-7-12(8-6-11)17(21)22/h5-8,10H,1-4H2,(H,19,20)
InChIKeyALLPUUDDJOASIC-UHFFFAOYSA-N
XLogP2.72
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
6-cyano-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxohexanoic acid
CID 67840488
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
5-(4-nitrophenyl)pentanenitrile
CID 13350834
(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
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione
CID 175924458
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600

Frequently Asked Questions

What is the IUPAC name of 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid?
The IUPAC name of 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid (CID 67840487) is 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid.
What is the SMILES notation for 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid?
The canonical SMILES for 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid is N#CCCCCC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid?
The InChIKey is ALLPUUDDJOASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c16-9-3-1-2-4-14(18)13(15(19)20)10-11-5-7-12(8-6-11)17(21)22/h5-8,10H,1-4H2,(H,19,20).
What are the key properties of 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid?
7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid has a molecular weight of 302.29 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid is sourced from PubChem (CID 67840487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).