4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile

C20H17N3O3 — CID 126661083

IUPAC4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile
SMILESCc1c(/C=C2\CCCNC2=O)cc(C#N)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O3/c1-13-17(11-16-3-2-8-22-20(16)24)9-14(12-21)10-19(13)15-4-6-18(7-5-15)23(25)26/h4-7,9-11H,2-3,8H2,1H3,(H,22,24)/b16-11+
InChIKeyHMFCKUSFBLTJPT-LFIBNONCSA-N
MW347.37 g/mol
LogP3.74
Rot. Bonds3

About 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile

4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile (PubChem CID 126661083) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile
PubChem CID126661083
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile
SMILESCc1c(/C=C2\CCCNC2=O)cc(C#N)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O3/c1-13-17(11-16-3-2-8-22-20(16)24)9-14(12-21)10-19(13)15-4-6-18(7-5-15)23(25)26/h4-7,9-11H,2-3,8H2,1H3,(H,22,24)/b16-11+
InChIKeyHMFCKUSFBLTJPT-LFIBNONCSA-N
XLogP3.74
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile?
The IUPAC name of 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile (CID 126661083) is 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile is Cc1c(/C=C2\CCCNC2=O)cc(C#N)cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile?
The InChIKey is HMFCKUSFBLTJPT-LFIBNONCSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-17(11-16-3-2-8-22-20(16)24)9-14(12-21)10-19(13)15-4-6-18(7-5-15)23(25)26/h4-7,9-11H,2-3,8H2,1H3,(H,22,24)/b16-11+.
What are the key properties of 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile?
4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile is sourced from PubChem (CID 126661083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).