4-tert-butyl-1-isocyanato-2-methoxybenzene

C12H15NO2 — CID 56975447

IUPAC4-tert-butyl-1-isocyanato-2-methoxybenzene
SMILESCOc1cc(C(C)(C)C)ccc1N=C=O
InChIInChI=1S/C12H15NO2/c1-12(2,3)9-5-6-10(13-8-14)11(7-9)15-4/h5-7H,1-4H3
InChIKeyIUGOKUUQLGXWRP-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.96
Rot. Bonds2

About 4-tert-butyl-1-isocyanato-2-methoxybenzene

4-tert-butyl-1-isocyanato-2-methoxybenzene (PubChem CID 56975447) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-tert-butyl-1-isocyanato-2-methoxybenzene.

Molecular Properties

Compound Name4-tert-butyl-1-isocyanato-2-methoxybenzene
PubChem CID56975447
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-tert-butyl-1-isocyanato-2-methoxybenzene
SMILESCOc1cc(C(C)(C)C)ccc1N=C=O
InChIInChI=1S/C12H15NO2/c1-12(2,3)9-5-6-10(13-8-14)11(7-9)15-4/h5-7H,1-4H3
InChIKeyIUGOKUUQLGXWRP-UHFFFAOYSA-N
XLogP2.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
CID 130387877
4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene
CID 88740362
1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene
CID 87276451
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
CID 21242740
methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate
CID 86640268
5-tert-butyl-3-isocyanato-1-methylindole
CID 84625463
1,5-dibromo-2-isocyanato-4-methoxybenzene
CID 103416882
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
CID 155977708
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-isocyanato-2-methoxybenzene?
The IUPAC name of 4-tert-butyl-1-isocyanato-2-methoxybenzene (CID 56975447) is 4-tert-butyl-1-isocyanato-2-methoxybenzene.
What is the SMILES notation for 4-tert-butyl-1-isocyanato-2-methoxybenzene?
The canonical SMILES for 4-tert-butyl-1-isocyanato-2-methoxybenzene is COc1cc(C(C)(C)C)ccc1N=C=O.
What is the InChIKey of 4-tert-butyl-1-isocyanato-2-methoxybenzene?
The InChIKey is IUGOKUUQLGXWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,3)9-5-6-10(13-8-14)11(7-9)15-4/h5-7H,1-4H3.
What are the key properties of 4-tert-butyl-1-isocyanato-2-methoxybenzene?
4-tert-butyl-1-isocyanato-2-methoxybenzene has a molecular weight of 205.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-isocyanato-2-methoxybenzene is sourced from PubChem (CID 56975447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).