5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol

C16H21NO3 — CID 117440456

IUPAC5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C16H21NO3/c1-15(2,3)11-8-12(14(20)13(19)9-11)16(17-10-18)6-4-5-7-16/h8-9,19-20H,4-7H2,1-3H3
InChIKeyQUBBKSDHTFNVPX-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.50
Rot. Bonds2

About 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol

5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol (PubChem CID 117440456) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
PubChem CID117440456
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C16H21NO3/c1-15(2,3)11-8-12(14(20)13(19)9-11)16(17-10-18)6-4-5-7-16/h8-9,19-20H,4-7H2,1-3H3
InChIKeyQUBBKSDHTFNVPX-UHFFFAOYSA-N
XLogP3.50
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117407484
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117428131
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
2-(1-isocyanatocyclobutyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117485716
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid
CID 117443945
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol (CID 117440456) is 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol is CC(C)(C)c1cc(O)c(O)c(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The InChIKey is QUBBKSDHTFNVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)11-8-12(14(20)13(19)9-11)16(17-10-18)6-4-5-7-16/h8-9,19-20H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol has a molecular weight of 275.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol is sourced from PubChem (CID 117440456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).