3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile

C16H18N4O4 — CID 5087365

IUPAC3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-2-18(10-4-9-17)13-8-7-12(11-14(13)20(23)24)19-15(21)5-3-6-16(19)22/h7-8,11H,2-6,10H2,1H3
InChIKeySFSKWXSQQNQQFF-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.38
Rot. Bonds6

About 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile

3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile (PubChem CID 5087365) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile
PubChem CID5087365
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-2-18(10-4-9-17)13-8-7-12(11-14(13)20(23)24)19-15(21)5-3-6-16(19)22/h7-8,11H,2-6,10H2,1H3
InChIKeySFSKWXSQQNQQFF-UHFFFAOYSA-N
XLogP2.38
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.38
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile?
The IUPAC name of 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile (CID 5087365) is 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile?
The canonical SMILES for 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile is CCN(CCC#N)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile?
The InChIKey is SFSKWXSQQNQQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-2-18(10-4-9-17)13-8-7-12(11-14(13)20(23)24)19-15(21)5-3-6-16(19)22/h7-8,11H,2-6,10H2,1H3.
What are the key properties of 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile?
3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile has a molecular weight of 330.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dioxopiperidin-1-yl)-N-ethyl-2-nitroanilino]propanenitrile is sourced from PubChem (CID 5087365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).