2,3-dimethylbut-1-ene;isocyanic acid

C9H15N3O3 — CID 175339326

IUPAC2,3-dimethylbut-1-ene;isocyanic acid
SMILESC=C(C)C(C)C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C6H12.3CHNO/c1-5(2)6(3)4;3*2-1-3/h6H,1H2,2-4H3;3*2H
InChIKeyXUMYTBWJUYHIGF-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.92
Rot. Bonds1

About 2,3-dimethylbut-1-ene;isocyanic acid

2,3-dimethylbut-1-ene;isocyanic acid (PubChem CID 175339326) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2,3-dimethylbut-1-ene;isocyanic acid.

Molecular Properties

Compound Name2,3-dimethylbut-1-ene;isocyanic acid
PubChem CID175339326
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name2,3-dimethylbut-1-ene;isocyanic acid
SMILESC=C(C)C(C)C.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C6H12.3CHNO/c1-5(2)6(3)4;3*2-1-3/h6H,1H2,2-4H3;3*2H
InChIKeyXUMYTBWJUYHIGF-UHFFFAOYSA-N
XLogP1.92
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,3-dimethylbut-1-ene;isocyanic acid?
The IUPAC name of 2,3-dimethylbut-1-ene;isocyanic acid (CID 175339326) is 2,3-dimethylbut-1-ene;isocyanic acid.
What is the SMILES notation for 2,3-dimethylbut-1-ene;isocyanic acid?
The canonical SMILES for 2,3-dimethylbut-1-ene;isocyanic acid is C=C(C)C(C)C.N=C=O.N=C=O.N=C=O.
What is the InChIKey of 2,3-dimethylbut-1-ene;isocyanic acid?
The InChIKey is XUMYTBWJUYHIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.3CHNO/c1-5(2)6(3)4;3*2-1-3/h6H,1H2,2-4H3;3*2H.
What are the key properties of 2,3-dimethylbut-1-ene;isocyanic acid?
2,3-dimethylbut-1-ene;isocyanic acid has a molecular weight of 213.24 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-1-ene;isocyanic acid is sourced from PubChem (CID 175339326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).