4-isocyanato-2-methylpent-2-ene

C7H11NO — CID 87327521

IUPAC4-isocyanato-2-methylpent-2-ene
SMILESCC(C)=CC(C)N=C=O
InChIInChI=1S/C7H11NO/c1-6(2)4-7(3)8-5-9/h4,7H,1-3H3
InChIKeyHPQJFFKTXIXZJK-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.68
Rot. Bonds2

About 4-isocyanato-2-methylpent-2-ene

4-isocyanato-2-methylpent-2-ene (PubChem CID 87327521) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-isocyanato-2-methylpent-2-ene.

Molecular Properties

Compound Name4-isocyanato-2-methylpent-2-ene
PubChem CID87327521
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-isocyanato-2-methylpent-2-ene
SMILESCC(C)=CC(C)N=C=O
InChIInChI=1S/C7H11NO/c1-6(2)4-7(3)8-5-9/h4,7H,1-3H3
InChIKeyHPQJFFKTXIXZJK-UHFFFAOYSA-N
XLogP1.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-methylpent-2-ene?
The IUPAC name of 4-isocyanato-2-methylpent-2-ene (CID 87327521) is 4-isocyanato-2-methylpent-2-ene.
What is the SMILES notation for 4-isocyanato-2-methylpent-2-ene?
The canonical SMILES for 4-isocyanato-2-methylpent-2-ene is CC(C)=CC(C)N=C=O.
What is the InChIKey of 4-isocyanato-2-methylpent-2-ene?
The InChIKey is HPQJFFKTXIXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(2)4-7(3)8-5-9/h4,7H,1-3H3.
What are the key properties of 4-isocyanato-2-methylpent-2-ene?
4-isocyanato-2-methylpent-2-ene has a molecular weight of 125.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-methylpent-2-ene is sourced from PubChem (CID 87327521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).