4-chloro-2-(isocyanatomethyl)-5-methoxyphenol

C9H8ClNO3 — CID 117304574

IUPAC4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
SMILESCOc1cc(O)c(CN=C=O)cc1Cl
InChIInChI=1S/C9H8ClNO3/c1-14-9-3-8(13)6(2-7(9)10)4-11-5-12/h2-3,13H,4H2,1H3
InChIKeySATNZPXYPLILJZ-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.89
Rot. Bonds3

About 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol

4-chloro-2-(isocyanatomethyl)-5-methoxyphenol (PubChem CID 117304574) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
PubChem CID117304574
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
SMILESCOc1cc(O)c(CN=C=O)cc1Cl
InChIInChI=1S/C9H8ClNO3/c1-14-9-3-8(13)6(2-7(9)10)4-11-5-12/h2-3,13H,4H2,1H3
InChIKeySATNZPXYPLILJZ-UHFFFAOYSA-N
XLogP1.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-propan-2-ylbenzene
CID 117351955
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
CID 117304576
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
3-(5-chloro-2-hydroxy-4-methoxyphenyl)propanal
CID 117305887
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
5-chloro-2-(isocyanatomethyl)phenol
CID 117279668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol?
The IUPAC name of 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol (CID 117304574) is 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol.
What is the SMILES notation for 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol?
The canonical SMILES for 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol is COc1cc(O)c(CN=C=O)cc1Cl.
What is the InChIKey of 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol?
The InChIKey is SATNZPXYPLILJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-14-9-3-8(13)6(2-7(9)10)4-11-5-12/h2-3,13H,4H2,1H3.
What are the key properties of 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol?
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol has a molecular weight of 213.62 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(isocyanatomethyl)-5-methoxyphenol is sourced from PubChem (CID 117304574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).