4-chloro-2-(isocyanomethyl)phenol

C8H6ClNO — CID 83480800

IUPAC4-chloro-2-(isocyanomethyl)phenol
SMILES[C-]#[N+]Cc1cc(Cl)ccc1O
InChIInChI=1S/C8H6ClNO/c1-10-5-6-4-7(9)2-3-8(6)11/h2-4,11H,5H2
InChIKeyAAVHRPHFQGZWBG-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.46
Rot. Bonds1

About 4-chloro-2-(isocyanomethyl)phenol

4-chloro-2-(isocyanomethyl)phenol (PubChem CID 83480800) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 4-chloro-2-(isocyanomethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-(isocyanomethyl)phenol
PubChem CID83480800
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name4-chloro-2-(isocyanomethyl)phenol
SMILES[C-]#[N+]Cc1cc(Cl)ccc1O
InChIInChI=1S/C8H6ClNO/c1-10-5-6-4-7(9)2-3-8(6)11/h2-4,11H,5H2
InChIKeyAAVHRPHFQGZWBG-UHFFFAOYSA-N
XLogP2.46
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-4-chlorophenol
CID 67740326
4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 12772656
4-chloro-2-(2-methylprop-2-enyl)phenol
CID 57370913
6-chloro-3-(isocyanomethyl)-1H-indole
CID 83483881
4-chloro-1-(isocyanomethyl)-2-methoxybenzene
CID 83482535
(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium
CID 58907459
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260
2-(2-aminooxyethyl)-4-chlorophenol
CID 117280923
4-chloro-2-(6-chlorohexyl)phenol
CID 139899855
4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
CID 171689350
2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol
CID 68964589
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(isocyanomethyl)phenol?
The IUPAC name of 4-chloro-2-(isocyanomethyl)phenol (CID 83480800) is 4-chloro-2-(isocyanomethyl)phenol.
What is the SMILES notation for 4-chloro-2-(isocyanomethyl)phenol?
The canonical SMILES for 4-chloro-2-(isocyanomethyl)phenol is [C-]#[N+]Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-(isocyanomethyl)phenol?
The InChIKey is AAVHRPHFQGZWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-10-5-6-4-7(9)2-3-8(6)11/h2-4,11H,5H2.
What are the key properties of 4-chloro-2-(isocyanomethyl)phenol?
4-chloro-2-(isocyanomethyl)phenol has a molecular weight of 167.59 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(isocyanomethyl)phenol is sourced from PubChem (CID 83480800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).