4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile

C19H23N3O3 — CID 3578170

IUPAC4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)18(23)15(13-20)11-14-7-8-16(17(12-14)22(24)25)21-9-5-4-6-10-21/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeySCZVGMCSAMSQAC-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.11
Rot. Bonds4

About 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile

4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile (PubChem CID 3578170) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
PubChem CID3578170
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-19(2,3)18(23)15(13-20)11-14-7-8-16(17(12-14)22(24)25)21-9-5-4-6-10-21/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeySCZVGMCSAMSQAC-UHFFFAOYSA-N
XLogP4.11
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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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Related Compounds

(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6042728
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
CID 3552643
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 6037778
ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 6521595
4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile
CID 5124148
(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381788
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608546
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile (CID 3578170) is 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile?
The InChIKey is SCZVGMCSAMSQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)18(23)15(13-20)11-14-7-8-16(17(12-14)22(24)25)21-9-5-4-6-10-21/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile?
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile has a molecular weight of 341.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 3578170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).