3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol

C10H10ClNO3 — CID 117327581

IUPAC3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
SMILESCOc1c(O)cc(C)c(CN=C=O)c1Cl
InChIInChI=1S/C10H10ClNO3/c1-6-3-8(14)10(15-2)9(11)7(6)4-12-5-13/h3,14H,4H2,1-2H3
InChIKeyBYRLLRYTXZPIRR-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.20
Rot. Bonds3

About 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol

3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol (PubChem CID 117327581) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol.

Molecular Properties

Compound Name3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
PubChem CID117327581
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
SMILESCOc1c(O)cc(C)c(CN=C=O)c1Cl
InChIInChI=1S/C10H10ClNO3/c1-6-3-8(14)10(15-2)9(11)7(6)4-12-5-13/h3,14H,4H2,1-2H3
InChIKeyBYRLLRYTXZPIRR-UHFFFAOYSA-N
XLogP2.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)acetonitrile
CID 117302279
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761
2-chloro-4-hydroxy-3-methoxy-6-methylbenzaldehyde
CID 105453176
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
CID 117286579
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol?
The IUPAC name of 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol (CID 117327581) is 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol.
What is the SMILES notation for 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol?
The canonical SMILES for 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol is COc1c(O)cc(C)c(CN=C=O)c1Cl.
What is the InChIKey of 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol?
The InChIKey is BYRLLRYTXZPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-6-3-8(14)10(15-2)9(11)7(6)4-12-5-13/h3,14H,4H2,1-2H3.
What are the key properties of 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol?
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol has a molecular weight of 227.65 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol is sourced from PubChem (CID 117327581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).