2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C18H25NO2 — CID 117464016

IUPAC2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C18H25NO2/c1-16(2,3)11-17(4,5)13-6-7-15(21)14(10-13)18(8-9-18)19-12-20/h6-7,10,21H,8-9,11H2,1-5H3
InChIKeyFOSRJLMRTPMSJW-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.43
Rot. Bonds4

About 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 117464016) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID117464016
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C18H25NO2/c1-16(2,3)11-17(4,5)13-6-7-15(21)14(10-13)18(8-9-18)19-12-20/h6-7,10,21H,8-9,11H2,1-5H3
InChIKeyFOSRJLMRTPMSJW-UHFFFAOYSA-N
XLogP4.43
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-(2,4,4-trimethylpentan-2-yl)phenol
CID 117485716
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
5-tert-butyl-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117407484
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol
CID 117368297
2-[4-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112519
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol
CID 117438700
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 117464016) is 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(C2(N=C=O)CC2)c1.
What is the InChIKey of 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is FOSRJLMRTPMSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-16(2,3)11-17(4,5)13-6-7-15(21)14(10-13)18(8-9-18)19-12-20/h6-7,10,21H,8-9,11H2,1-5H3.
What are the key properties of 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 287.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 117464016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).