2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide

C12H22N2O — CID 59109321

IUPAC2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide
SMILES[C-]#[N+]C(C(=O)NC(C)CCC)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-7-8-9(2)14-11(15)10(13-6)12(3,4)5/h9-10H,7-8H2,1-5H3,(H,14,15)
InChIKeyGHFDZQSNGLADMD-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.63
Rot. Bonds4

About 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide

2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide (PubChem CID 59109321) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide.

Molecular Properties

Compound Name2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide
PubChem CID59109321
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide
SMILES[C-]#[N+]C(C(=O)NC(C)CCC)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-7-8-9(2)14-11(15)10(13-6)12(3,4)5/h9-10H,7-8H2,1-5H3,(H,14,15)
InChIKeyGHFDZQSNGLADMD-UHFFFAOYSA-N
XLogP2.63
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide?
The IUPAC name of 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide (CID 59109321) is 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide.
What is the SMILES notation for 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide?
The canonical SMILES for 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide is [C-]#[N+]C(C(=O)NC(C)CCC)C(C)(C)C.
What is the InChIKey of 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide?
The InChIKey is GHFDZQSNGLADMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-7-8-9(2)14-11(15)10(13-6)12(3,4)5/h9-10H,7-8H2,1-5H3,(H,14,15).
What are the key properties of 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide?
2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide has a molecular weight of 210.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3,3-dimethyl-N-pentan-2-ylbutanamide is sourced from PubChem (CID 59109321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).