4-isocyano-4-methylhept-1-en-3-one

C9H13NO — CID 141069624

IUPAC4-isocyano-4-methylhept-1-en-3-one
SMILES[C-]#[N+]C(C)(CCC)C(=O)C=C
InChIInChI=1S/C9H13NO/c1-5-7-9(3,10-4)8(11)6-2/h6H,2,5,7H2,1,3H3
InChIKeyPFERKYKGWZUVQH-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.22
Rot. Bonds4

About 4-isocyano-4-methylhept-1-en-3-one

4-isocyano-4-methylhept-1-en-3-one (PubChem CID 141069624) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4-isocyano-4-methylhept-1-en-3-one.

Molecular Properties

Compound Name4-isocyano-4-methylhept-1-en-3-one
PubChem CID141069624
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4-isocyano-4-methylhept-1-en-3-one
SMILES[C-]#[N+]C(C)(CCC)C(=O)C=C
InChIInChI=1S/C9H13NO/c1-5-7-9(3,10-4)8(11)6-2/h6H,2,5,7H2,1,3H3
InChIKeyPFERKYKGWZUVQH-UHFFFAOYSA-N
XLogP2.22
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-4-methylhept-1-en-3-one?
The IUPAC name of 4-isocyano-4-methylhept-1-en-3-one (CID 141069624) is 4-isocyano-4-methylhept-1-en-3-one.
What is the SMILES notation for 4-isocyano-4-methylhept-1-en-3-one?
The canonical SMILES for 4-isocyano-4-methylhept-1-en-3-one is [C-]#[N+]C(C)(CCC)C(=O)C=C.
What is the InChIKey of 4-isocyano-4-methylhept-1-en-3-one?
The InChIKey is PFERKYKGWZUVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-7-9(3,10-4)8(11)6-2/h6H,2,5,7H2,1,3H3.
What are the key properties of 4-isocyano-4-methylhept-1-en-3-one?
4-isocyano-4-methylhept-1-en-3-one has a molecular weight of 151.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-4-methylhept-1-en-3-one is sourced from PubChem (CID 141069624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).