4-isocyano-1-methyl-2-propan-2-ylbenzene

C11H13N — CID 140841479

IUPAC4-isocyano-1-methyl-2-propan-2-ylbenzene
SMILES[C-]#[N+]c1ccc(C)c(C(C)C)c1
InChIInChI=1S/C11H13N/c1-8(2)11-7-10(12-4)6-5-9(11)3/h5-8H,1-3H3
InChIKeyZWROISLBHZAGKH-UHFFFAOYSA-N
MW159.23 g/mol
LogP3.67
Rot. Bonds1

About 4-isocyano-1-methyl-2-propan-2-ylbenzene

4-isocyano-1-methyl-2-propan-2-ylbenzene (PubChem CID 140841479) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-isocyano-1-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-isocyano-1-methyl-2-propan-2-ylbenzene
PubChem CID140841479
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name4-isocyano-1-methyl-2-propan-2-ylbenzene
SMILES[C-]#[N+]c1ccc(C)c(C(C)C)c1
InChIInChI=1S/C11H13N/c1-8(2)11-7-10(12-4)6-5-9(11)3/h5-8H,1-3H3
InChIKeyZWROISLBHZAGKH-UHFFFAOYSA-N
XLogP3.67
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-isocyano-1-propan-2-ylbenzene
CID 58826858
2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
4-isocyano-2-methoxy-1-methylbenzene
CID 58757440
N,4-dimethyl-3-propan-2-ylaniline
CID 45096209
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010
(4-methyl-3-propan-2-ylphenyl)methanol
CID 20871908
5-isocyano-2-methylbenzenesulfonic acid
CID 58914066
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 161389763

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-1-methyl-2-propan-2-ylbenzene?
The IUPAC name of 4-isocyano-1-methyl-2-propan-2-ylbenzene (CID 140841479) is 4-isocyano-1-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 4-isocyano-1-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 4-isocyano-1-methyl-2-propan-2-ylbenzene is [C-]#[N+]c1ccc(C)c(C(C)C)c1.
What is the InChIKey of 4-isocyano-1-methyl-2-propan-2-ylbenzene?
The InChIKey is ZWROISLBHZAGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-8(2)11-7-10(12-4)6-5-9(11)3/h5-8H,1-3H3.
What are the key properties of 4-isocyano-1-methyl-2-propan-2-ylbenzene?
4-isocyano-1-methyl-2-propan-2-ylbenzene has a molecular weight of 159.23 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 140841479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).