4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile

C18H21N3O4 — CID 5124148

IUPAC4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)17(22)14(12-19)10-13-11-15(21(23)24)4-5-16(13)20-6-8-25-9-7-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyIDLPYLSFYCFMMR-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.95
Rot. Bonds4

About 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile

4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile (PubChem CID 5124148) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile
PubChem CID5124148
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)17(22)14(12-19)10-13-11-15(21(23)24)4-5-16(13)20-6-8-25-9-7-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyIDLPYLSFYCFMMR-UHFFFAOYSA-N
XLogP2.95
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'}

Analyze 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
(E)-2-cyano-N-cyclohexyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enamide
CID 21213871
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126007432
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile (CID 5124148) is 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile?
The InChIKey is IDLPYLSFYCFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,3)17(22)14(12-19)10-13-11-15(21(23)24)4-5-16(13)20-6-8-25-9-7-20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile?
4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile has a molecular weight of 343.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 5124148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).