2-chloro-6-(isocyanatomethyl)-4-methoxyphenol

C9H8ClNO3 — CID 117304576

IUPAC2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
SMILESCOc1cc(Cl)c(O)c(CN=C=O)c1
InChIInChI=1S/C9H8ClNO3/c1-14-7-2-6(4-11-5-12)9(13)8(10)3-7/h2-3,13H,4H2,1H3
InChIKeyYQVURRKKSZEMJQ-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.89
Rot. Bonds3

About 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol

2-chloro-6-(isocyanatomethyl)-4-methoxyphenol (PubChem CID 117304576) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol.

Molecular Properties

Compound Name2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
PubChem CID117304576
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
SMILESCOc1cc(Cl)c(O)c(CN=C=O)c1
InChIInChI=1S/C9H8ClNO3/c1-14-7-2-6(4-11-5-12)9(13)8(10)3-7/h2-3,13H,4H2,1H3
InChIKeyYQVURRKKSZEMJQ-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'}

Analyze 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-2-hydroxy-5-methoxyphenyl)propan-2-one
CID 83886474
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
3-(3-chloro-2-hydroxy-5-methoxyphenyl)propanal
CID 117305889
2-fluoro-1-(isocyanatomethyl)-5-methoxy-3-methylbenzene
CID 117284989
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
2-chloro-6-[(hydroxyamino)methyl]-4-methoxyphenol
CID 117292196
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
2-chloro-6-(2-hydroxypropyl)-4-methoxyphenol
CID 117308664
2-chloro-4-methoxy-6-methylphenol
CID 122163446
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol?
The IUPAC name of 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol (CID 117304576) is 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol.
What is the SMILES notation for 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol?
The canonical SMILES for 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol is COc1cc(Cl)c(O)c(CN=C=O)c1.
What is the InChIKey of 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol?
The InChIKey is YQVURRKKSZEMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-14-7-2-6(4-11-5-12)9(13)8(10)3-7/h2-3,13H,4H2,1H3.
What are the key properties of 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol?
2-chloro-6-(isocyanatomethyl)-4-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 2-chloro-6-(isocyanatomethyl)-4-methoxyphenol is sourced from PubChem (CID 117304576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).