2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol

C12H13NO3 — CID 117311981

IUPAC2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(C2(N=C=O)CCC2)cc1O
InChIInChI=1S/C12H13NO3/c1-8-5-11(16)9(6-10(8)15)12(13-7-14)3-2-4-12/h5-6,15-16H,2-4H2,1H3
InChIKeySLTGOQPAGJPWBV-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.12
Rot. Bonds2

About 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol

2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol (PubChem CID 117311981) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
PubChem CID117311981
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(C2(N=C=O)CCC2)cc1O
InChIInChI=1S/C12H13NO3/c1-8-5-11(16)9(6-10(8)15)12(13-7-14)3-2-4-12/h5-6,15-16H,2-4H2,1H3
InChIKeySLTGOQPAGJPWBV-UHFFFAOYSA-N
XLogP2.12
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol (CID 117311981) is 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol is Cc1cc(O)c(C2(N=C=O)CCC2)cc1O.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol?
The InChIKey is SLTGOQPAGJPWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-5-11(16)9(6-10(8)15)12(13-7-14)3-2-4-12/h5-6,15-16H,2-4H2,1H3.
What are the key properties of 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol?
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol has a molecular weight of 219.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol is sourced from PubChem (CID 117311981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).