5-chloro-2-(isocyanatomethyl)phenol

C8H6ClNO2 — CID 117279668

IUPAC5-chloro-2-(isocyanatomethyl)phenol
SMILESO=C=NCc1ccc(Cl)cc1O
InChIInChI=1S/C8H6ClNO2/c9-7-2-1-6(4-10-5-11)8(12)3-7/h1-3,12H,4H2
InChIKeyGHGFEVNOBMFCCT-UHFFFAOYSA-N
MW183.59 g/mol
LogP1.88
Rot. Bonds2

About 5-chloro-2-(isocyanatomethyl)phenol

5-chloro-2-(isocyanatomethyl)phenol (PubChem CID 117279668) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 5-chloro-2-(isocyanatomethyl)phenol.

Molecular Properties

Compound Name5-chloro-2-(isocyanatomethyl)phenol
PubChem CID117279668
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name5-chloro-2-(isocyanatomethyl)phenol
SMILESO=C=NCc1ccc(Cl)cc1O
InChIInChI=1S/C8H6ClNO2/c9-7-2-1-6(4-10-5-11)8(12)3-7/h1-3,12H,4H2
InChIKeyGHGFEVNOBMFCCT-UHFFFAOYSA-N
XLogP1.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.88
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

4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
CID 117285863
2-(isocyanatomethyl)-5-methylsulfanylphenol
CID 117285414
2-(isocyanatomethyl)phenol
CID 89330095
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene
CID 82649928
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol
CID 117279303
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
1,5-bis(4-chloro-2-hydroxyphenyl)pentan-3-one
CID 174781443
3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117291478
5-chloro-2-(2-hydroxyiminoethyl)phenol
CID 87765876
4-(dimethylamino)-2-(isocyanatomethyl)phenol
CID 117282936

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(isocyanatomethyl)phenol?
The IUPAC name of 5-chloro-2-(isocyanatomethyl)phenol (CID 117279668) is 5-chloro-2-(isocyanatomethyl)phenol.
What is the SMILES notation for 5-chloro-2-(isocyanatomethyl)phenol?
The canonical SMILES for 5-chloro-2-(isocyanatomethyl)phenol is O=C=NCc1ccc(Cl)cc1O.
What is the InChIKey of 5-chloro-2-(isocyanatomethyl)phenol?
The InChIKey is GHGFEVNOBMFCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-7-2-1-6(4-10-5-11)8(12)3-7/h1-3,12H,4H2.
What are the key properties of 5-chloro-2-(isocyanatomethyl)phenol?
5-chloro-2-(isocyanatomethyl)phenol has a molecular weight of 183.59 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(isocyanatomethyl)phenol is sourced from PubChem (CID 117279668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).