6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol

C12H12ClNO2 — CID 117348059

IUPAC6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
SMILESCc1ccc(Cl)c(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H12ClNO2/c1-8-3-4-9(13)11(16)10(8)12(14-7-15)5-2-6-12/h3-4,16H,2,5-6H2,1H3
InChIKeyCBASGAFQHSSADH-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.07
Rot. Bonds2

About 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol

6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol (PubChem CID 117348059) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol.

Molecular Properties

Compound Name6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
PubChem CID117348059
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
SMILESCc1ccc(Cl)c(O)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H12ClNO2/c1-8-3-4-9(13)11(16)10(8)12(14-7-15)5-2-6-12/h3-4,16H,2,5-6H2,1H3
InChIKeyCBASGAFQHSSADH-UHFFFAOYSA-N
XLogP3.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.07
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

6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
The IUPAC name of 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol (CID 117348059) is 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol.
What is the SMILES notation for 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
The canonical SMILES for 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol is Cc1ccc(Cl)c(O)c1C1(N=C=O)CCC1.
What is the InChIKey of 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
The InChIKey is CBASGAFQHSSADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-8-3-4-9(13)11(16)10(8)12(14-7-15)5-2-6-12/h3-4,16H,2,5-6H2,1H3.
What are the key properties of 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol?
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol has a molecular weight of 237.69 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol is sourced from PubChem (CID 117348059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).