4-chloro-3-(1-isocyanatocyclobutyl)phenol

C11H10ClNO2 — CID 117321026

IUPAC4-chloro-3-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(O)ccc2Cl)CCC1
InChIInChI=1S/C11H10ClNO2/c12-10-3-2-8(15)6-9(10)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5H2
InChIKeyHWCCZCVISZSRAS-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.76
Rot. Bonds2

About 4-chloro-3-(1-isocyanatocyclobutyl)phenol

4-chloro-3-(1-isocyanatocyclobutyl)phenol (PubChem CID 117321026) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 4-chloro-3-(1-isocyanatocyclobutyl)phenol.

Molecular Properties

Compound Name4-chloro-3-(1-isocyanatocyclobutyl)phenol
PubChem CID117321026
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name4-chloro-3-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(O)ccc2Cl)CCC1
InChIInChI=1S/C11H10ClNO2/c12-10-3-2-8(15)6-9(10)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5H2
InChIKeyHWCCZCVISZSRAS-UHFFFAOYSA-N
XLogP2.76
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
CID 117397408
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-isocyanatocyclobutyl)phenol?
The IUPAC name of 4-chloro-3-(1-isocyanatocyclobutyl)phenol (CID 117321026) is 4-chloro-3-(1-isocyanatocyclobutyl)phenol.
What is the SMILES notation for 4-chloro-3-(1-isocyanatocyclobutyl)phenol?
The canonical SMILES for 4-chloro-3-(1-isocyanatocyclobutyl)phenol is O=C=NC1(c2cc(O)ccc2Cl)CCC1.
What is the InChIKey of 4-chloro-3-(1-isocyanatocyclobutyl)phenol?
The InChIKey is HWCCZCVISZSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-10-3-2-8(15)6-9(10)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5H2.
What are the key properties of 4-chloro-3-(1-isocyanatocyclobutyl)phenol?
4-chloro-3-(1-isocyanatocyclobutyl)phenol has a molecular weight of 223.66 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-isocyanatocyclobutyl)phenol is sourced from PubChem (CID 117321026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).