6-isocyanato-2-methylhex-1-en-3-one

C8H11NO2 — CID 23105048

IUPAC6-isocyanato-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCCN=C=O
InChIInChI=1S/C8H11NO2/c1-7(2)8(11)4-3-5-9-6-10/h1,3-5H2,2H3
InChIKeyZAXRTMITSZFDJE-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.25
Rot. Bonds5

About 6-isocyanato-2-methylhex-1-en-3-one

6-isocyanato-2-methylhex-1-en-3-one (PubChem CID 23105048) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 6-isocyanato-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name6-isocyanato-2-methylhex-1-en-3-one
PubChem CID23105048
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name6-isocyanato-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCCN=C=O
InChIInChI=1S/C8H11NO2/c1-7(2)8(11)4-3-5-9-6-10/h1,3-5H2,2H3
InChIKeyZAXRTMITSZFDJE-UHFFFAOYSA-N
XLogP1.25
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2-methylhex-1-en-3-one?
The IUPAC name of 6-isocyanato-2-methylhex-1-en-3-one (CID 23105048) is 6-isocyanato-2-methylhex-1-en-3-one.
What is the SMILES notation for 6-isocyanato-2-methylhex-1-en-3-one?
The canonical SMILES for 6-isocyanato-2-methylhex-1-en-3-one is C=C(C)C(=O)CCCN=C=O.
What is the InChIKey of 6-isocyanato-2-methylhex-1-en-3-one?
The InChIKey is ZAXRTMITSZFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-7(2)8(11)4-3-5-9-6-10/h1,3-5H2,2H3.
What are the key properties of 6-isocyanato-2-methylhex-1-en-3-one?
6-isocyanato-2-methylhex-1-en-3-one has a molecular weight of 153.18 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2-methylhex-1-en-3-one is sourced from PubChem (CID 23105048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).