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

C11H10ClNO2 — CID 117321023

IUPAC2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
SMILESCc1ccc(C2(N=C=O)CC2)c(O)c1Cl
InChIInChI=1S/C11H10ClNO2/c1-7-2-3-8(10(15)9(7)12)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3
InChIKeyWBWFJRNOPOWJRR-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.68
Rot. Bonds2

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

2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol (PubChem CID 117321023) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol.

Molecular Properties

Compound Name2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
PubChem CID117321023
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
SMILESCc1ccc(C2(N=C=O)CC2)c(O)c1Cl
InChIInChI=1S/C11H10ClNO2/c1-7-2-3-8(10(15)9(7)12)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3
InChIKeyWBWFJRNOPOWJRR-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117368300
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol?
The IUPAC name of 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol (CID 117321023) is 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol.
What is the SMILES notation for 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol?
The canonical SMILES for 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol is Cc1ccc(C2(N=C=O)CC2)c(O)c1Cl.
What is the InChIKey of 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol?
The InChIKey is WBWFJRNOPOWJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7-2-3-8(10(15)9(7)12)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3.
What are the key properties of 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol?
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol has a molecular weight of 223.66 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol is sourced from PubChem (CID 117321023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).