N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide

C11H18N2O — CID 59109317

IUPACN-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide
SMILES[C-]#[N+]C(C(=O)NC(C)C=C)C(C)(C)C
InChIInChI=1S/C11H18N2O/c1-7-8(2)13-10(14)9(12-6)11(3,4)5/h7-9H,1H2,2-5H3,(H,13,14)
InChIKeyRUFVILOYKGEJQJ-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.01
Rot. Bonds3

About N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide

N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide (PubChem CID 59109317) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide
PubChem CID59109317
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC NameN-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide
SMILES[C-]#[N+]C(C(=O)NC(C)C=C)C(C)(C)C
InChIInChI=1S/C11H18N2O/c1-7-8(2)13-10(14)9(12-6)11(3,4)5/h7-9H,1H2,2-5H3,(H,13,14)
InChIKeyRUFVILOYKGEJQJ-UHFFFAOYSA-N
XLogP2.01
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide?
The IUPAC name of N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide (CID 59109317) is N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide.
What is the SMILES notation for N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide?
The canonical SMILES for N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide is [C-]#[N+]C(C(=O)NC(C)C=C)C(C)(C)C.
What is the InChIKey of N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide?
The InChIKey is RUFVILOYKGEJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-7-8(2)13-10(14)9(12-6)11(3,4)5/h7-9H,1H2,2-5H3,(H,13,14).
What are the key properties of N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide?
N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide has a molecular weight of 194.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-2-isocyano-3,3-dimethylbutanamide is sourced from PubChem (CID 59109317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).