2-but-3-enyl-1-isocyano-4-methylbenzene

C12H13N — CID 121010130

IUPAC2-but-3-enyl-1-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1ccc(C)cc1CCC=C
InChIInChI=1S/C12H13N/c1-4-5-6-11-9-10(2)7-8-12(11)13-3/h4,7-9H,1,5-6H2,2H3
InChIKeyUVLJOWYBRRQTGL-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.66
Rot. Bonds3

About 2-but-3-enyl-1-isocyano-4-methylbenzene

2-but-3-enyl-1-isocyano-4-methylbenzene (PubChem CID 121010130) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-but-3-enyl-1-isocyano-4-methylbenzene.

Molecular Properties

Compound Name2-but-3-enyl-1-isocyano-4-methylbenzene
PubChem CID121010130
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2-but-3-enyl-1-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1ccc(C)cc1CCC=C
InChIInChI=1S/C12H13N/c1-4-5-6-11-9-10(2)7-8-12(11)13-3/h4,7-9H,1,5-6H2,2H3
InChIKeyUVLJOWYBRRQTGL-UHFFFAOYSA-N
XLogP3.66
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-4-methylbenzenesulfonamide
CID 175817922
3-but-3-enyl-2,5-dimethylpyridine
CID 143845361
1-hept-6-enyl-2,4-dimethylbenzene
CID 91041017
3-but-3-enyl-4-methylphenol
CID 59165328
1-but-3-enyl-2,3,4,5-tetramethylbenzene
CID 91804651
4-but-3-enyl-1,2-dimethylbenzene
CID 24721981
1-but-3-enyl-2,3-dibutylbenzene
CID 140596669
1-chloro-2-isocyano-4-methylbenzene
CID 58134369
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
but-3-enylbenzene;penta-1,4-diene;1,4-xylene
CID 145097362
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)ethanamine
CID 82332923
but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene
CID 144521975

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1-isocyano-4-methylbenzene?
The IUPAC name of 2-but-3-enyl-1-isocyano-4-methylbenzene (CID 121010130) is 2-but-3-enyl-1-isocyano-4-methylbenzene.
What is the SMILES notation for 2-but-3-enyl-1-isocyano-4-methylbenzene?
The canonical SMILES for 2-but-3-enyl-1-isocyano-4-methylbenzene is [C-]#[N+]c1ccc(C)cc1CCC=C.
What is the InChIKey of 2-but-3-enyl-1-isocyano-4-methylbenzene?
The InChIKey is UVLJOWYBRRQTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-4-5-6-11-9-10(2)7-8-12(11)13-3/h4,7-9H,1,5-6H2,2H3.
What are the key properties of 2-but-3-enyl-1-isocyano-4-methylbenzene?
2-but-3-enyl-1-isocyano-4-methylbenzene has a molecular weight of 171.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1-isocyano-4-methylbenzene is sourced from PubChem (CID 121010130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).