2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

C15H17N3O2 — CID 58426317

IUPAC2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILES[C-]#[N+]CN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)C[N+]#[C-]
InChIInChI=1S/C15H17N3O2/c1-15(2)8-13(19)12(14(20)9-15)6-5-7-18(10-16-3)11-17-4/h5-7H,8-11H2,1-2H3/b7-5+
InChIKeyDFXCNSYMTDIQRJ-FNORWQNLSA-N
MW271.32 g/mol
LogP2.44
Rot. Bonds4

About 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 58426317) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID58426317
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILES[C-]#[N+]CN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)C[N+]#[C-]
InChIInChI=1S/C15H17N3O2/c1-15(2)8-13(19)12(14(20)9-15)6-5-7-18(10-16-3)11-17-4/h5-7H,8-11H2,1-2H3/b7-5+
InChIKeyDFXCNSYMTDIQRJ-FNORWQNLSA-N
XLogP2.44
TPSA46.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 58426317) is 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is [C-]#[N+]CN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)C[N+]#[C-].
What is the InChIKey of 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is DFXCNSYMTDIQRJ-FNORWQNLSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2)8-13(19)12(14(20)9-15)6-5-7-18(10-16-3)11-17-4/h5-7H,8-11H2,1-2H3/b7-5+.
What are the key properties of 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 271.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[bis(isocyanomethyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 58426317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).