1-isocyano-2-methyl-3-propan-2-ylbenzene

C11H13N — CID 162773698

IUPAC1-isocyano-2-methyl-3-propan-2-ylbenzene
SMILES[C-]#[N+]c1cccc(C(C)C)c1C
InChIInChI=1S/C11H13N/c1-8(2)10-6-5-7-11(12-4)9(10)3/h5-8H,1-3H3
InChIKeyVGCWTMHYZUOECJ-UHFFFAOYSA-N
MW159.23 g/mol
LogP3.67
Rot. Bonds1

About 1-isocyano-2-methyl-3-propan-2-ylbenzene

1-isocyano-2-methyl-3-propan-2-ylbenzene (PubChem CID 162773698) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-isocyano-2-methyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-isocyano-2-methyl-3-propan-2-ylbenzene
PubChem CID162773698
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1-isocyano-2-methyl-3-propan-2-ylbenzene
SMILES[C-]#[N+]c1cccc(C(C)C)c1C
InChIInChI=1S/C11H13N/c1-8(2)10-6-5-7-11(12-4)9(10)3/h5-8H,1-3H3
InChIKeyVGCWTMHYZUOECJ-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

ethene;methane;2-methyl-1,3-di(propan-2-yl)benzene
CID 142526423
1,2-dimethyl-3-propan-2-ylbenzene;N-methylmethanamine
CID 143062777
1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene
CID 140694637
1-isocyano-3-methoxy-2-propan-2-ylbenzene
CID 156685675
1-methyl-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylphenol
CID 159173733
2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154604931
1-tert-butyl-2-methyl-3-propan-2-ylbenzene;ethane;uranium;dihydrofluoride
CID 177342998
2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
CID 139123948
carbamoylurea;2-methyl-1,3-di(propan-2-yl)benzene
CID 174706282
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene
CID 100959252
tetrakis([2,6-di(propan-2-yl)phenyl]azanide);ytterbium
CID 5249219

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-methyl-3-propan-2-ylbenzene?
The IUPAC name of 1-isocyano-2-methyl-3-propan-2-ylbenzene (CID 162773698) is 1-isocyano-2-methyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-isocyano-2-methyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-isocyano-2-methyl-3-propan-2-ylbenzene is [C-]#[N+]c1cccc(C(C)C)c1C.
What is the InChIKey of 1-isocyano-2-methyl-3-propan-2-ylbenzene?
The InChIKey is VGCWTMHYZUOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-8(2)10-6-5-7-11(12-4)9(10)3/h5-8H,1-3H3.
What are the key properties of 1-isocyano-2-methyl-3-propan-2-ylbenzene?
1-isocyano-2-methyl-3-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 1-isocyano-2-methyl-3-propan-2-ylbenzene is sourced from PubChem (CID 162773698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).