3-(2-isocyanoethyl)-2,5-dimethylfuran

C9H11NO — CID 83479425

IUPAC3-(2-isocyanoethyl)-2,5-dimethylfuran
SMILES[C-]#[N+]CCc1cc(C)oc1C
InChIInChI=1S/C9H11NO/c1-7-6-9(4-5-10-3)8(2)11-7/h6H,4-5H2,1-2H3
InChIKeySDXRZGGRRHPDDF-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.36
Rot. Bonds2

About 3-(2-isocyanoethyl)-2,5-dimethylfuran

3-(2-isocyanoethyl)-2,5-dimethylfuran (PubChem CID 83479425) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)-2,5-dimethylfuran.

Molecular Properties

Compound Name3-(2-isocyanoethyl)-2,5-dimethylfuran
PubChem CID83479425
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(2-isocyanoethyl)-2,5-dimethylfuran
SMILES[C-]#[N+]CCc1cc(C)oc1C
InChIInChI=1S/C9H11NO/c1-7-6-9(4-5-10-3)8(2)11-7/h6H,4-5H2,1-2H3
InChIKeySDXRZGGRRHPDDF-UHFFFAOYSA-N
XLogP2.36
TPSA17.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylfuran-3-yl)propanoic acid
CID 59859508
2,5-dimethyl-3-pentylfuran
CID 15522203
3-[3-[3-(2,5-dimethylfuran-3-yl)propylsulfanyl]propyl]-2,5-dimethylfuran
CID 21429347
(2,5-dimethylfuran-3-yl)methanol
CID 10396847
1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 43163687
N-[(2,5-dimethylfuran-3-yl)methyl]-3-methylbutan-2-amine
CID 115875924
2-[(2,5-dimethylfuran-3-yl)methylamino]propane-1,3-diol
CID 115876595
N-[(2,5-dimethylfuran-3-yl)methyl]ethanesulfonamide
CID 90536150
(2S)-2-[(2,5-dimethylfuran-3-yl)methylamino]propan-1-ol
CID 103880707
N-[(2,5-dimethylfuran-3-yl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 115924732
(2R)-2-N-[(2,5-dimethylfuran-3-yl)methyl]propane-1,2-diamine
CID 104868153
N-[(2,5-dimethylfuran-3-yl)methyl]-5-ethyl-1,3-thiazol-2-amine
CID 104599766

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)-2,5-dimethylfuran?
The IUPAC name of 3-(2-isocyanoethyl)-2,5-dimethylfuran (CID 83479425) is 3-(2-isocyanoethyl)-2,5-dimethylfuran.
What is the SMILES notation for 3-(2-isocyanoethyl)-2,5-dimethylfuran?
The canonical SMILES for 3-(2-isocyanoethyl)-2,5-dimethylfuran is [C-]#[N+]CCc1cc(C)oc1C.
What is the InChIKey of 3-(2-isocyanoethyl)-2,5-dimethylfuran?
The InChIKey is SDXRZGGRRHPDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-6-9(4-5-10-3)8(2)11-7/h6H,4-5H2,1-2H3.
What are the key properties of 3-(2-isocyanoethyl)-2,5-dimethylfuran?
3-(2-isocyanoethyl)-2,5-dimethylfuran has a molecular weight of 149.19 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethyl)-2,5-dimethylfuran is sourced from PubChem (CID 83479425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).