4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide

C20H25N3O3 — CID 1079375

IUPAC4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O3/c1-14-6-5-13-20(3,4)18(14)12-7-15(2)21-22-19(24)16-8-10-17(11-9-16)23(25)26/h7-12H,5-6,13H2,1-4H3,(H,22,24)
InChIKeyXAOSVLULPNMZLN-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.78
Rot. Bonds5

About 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide

4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide (PubChem CID 1079375) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide
PubChem CID1079375
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O3/c1-14-6-5-13-20(3,4)18(14)12-7-15(2)21-22-19(24)16-8-10-17(11-9-16)23(25)26/h7-12H,5-6,13H2,1-4H3,(H,22,24)
InChIKeyXAOSVLULPNMZLN-UHFFFAOYSA-N
XLogP4.78
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide?
The IUPAC name of 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide (CID 1079375) is 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide.
What is the SMILES notation for 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide?
The canonical SMILES for 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide is CC(C=CC1=C(C)CCCC1(C)C)=NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide?
The InChIKey is XAOSVLULPNMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-6-5-13-20(3,4)18(14)12-7-15(2)21-22-19(24)16-8-10-17(11-9-16)23(25)26/h7-12H,5-6,13H2,1-4H3,(H,22,24).
What are the key properties of 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide?
4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide has a molecular weight of 355.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]benzamide is sourced from PubChem (CID 1079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).