4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol

C10H8ClNO3 — CID 117324273

IUPAC4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(Cl)ccc(O)c2O)CC1
InChIInChI=1S/C10H8ClNO3/c11-6-1-2-7(14)9(15)8(6)10(3-4-10)12-5-13/h1-2,14-15H,3-4H2
InChIKeyJLSNTLSIRHPXOY-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.08
Rot. Bonds2

About 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol

4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol (PubChem CID 117324273) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
PubChem CID117324273
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(Cl)ccc(O)c2O)CC1
InChIInChI=1S/C10H8ClNO3/c11-6-1-2-7(14)9(15)8(6)10(3-4-10)12-5-13/h1-2,14-15H,3-4H2
InChIKeyJLSNTLSIRHPXOY-UHFFFAOYSA-N
XLogP2.08
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.08
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

4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
1-chloro-2-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 117408897
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The IUPAC name of 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol (CID 117324273) is 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol.
What is the SMILES notation for 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The canonical SMILES for 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol is O=C=NC1(c2c(Cl)ccc(O)c2O)CC1.
What is the InChIKey of 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The InChIKey is JLSNTLSIRHPXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-6-1-2-7(14)9(15)8(6)10(3-4-10)12-5-13/h1-2,14-15H,3-4H2.
What are the key properties of 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol has a molecular weight of 225.63 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol is sourced from PubChem (CID 117324273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).