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

C10H11NO3 — CID 117283431

IUPAC5-(isocyanatomethyl)-4-methoxy-2-methylphenol
SMILESCOc1cc(C)c(O)cc1CN=C=O
InChIInChI=1S/C10H11NO3/c1-7-3-10(14-2)8(4-9(7)13)5-11-6-12/h3-4,13H,5H2,1-2H3
InChIKeyOPKLBQYOQNSPAK-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.55
Rot. Bonds3

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

5-(isocyanatomethyl)-4-methoxy-2-methylphenol (PubChem CID 117283431) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-(isocyanatomethyl)-4-methoxy-2-methylphenol.

Molecular Properties

Compound Name5-(isocyanatomethyl)-4-methoxy-2-methylphenol
PubChem CID117283431
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name5-(isocyanatomethyl)-4-methoxy-2-methylphenol
SMILESCOc1cc(C)c(O)cc1CN=C=O
InChIInChI=1S/C10H11NO3/c1-7-3-10(14-2)8(4-9(7)13)5-11-6-12/h3-4,13H,5H2,1-2H3
InChIKeyOPKLBQYOQNSPAK-UHFFFAOYSA-N
XLogP1.55
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.55
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

1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
CID 117380860
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
CID 117304576

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanatomethyl)-4-methoxy-2-methylphenol?
The IUPAC name of 5-(isocyanatomethyl)-4-methoxy-2-methylphenol (CID 117283431) is 5-(isocyanatomethyl)-4-methoxy-2-methylphenol.
What is the SMILES notation for 5-(isocyanatomethyl)-4-methoxy-2-methylphenol?
The canonical SMILES for 5-(isocyanatomethyl)-4-methoxy-2-methylphenol is COc1cc(C)c(O)cc1CN=C=O.
What is the InChIKey of 5-(isocyanatomethyl)-4-methoxy-2-methylphenol?
The InChIKey is OPKLBQYOQNSPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7-3-10(14-2)8(4-9(7)13)5-11-6-12/h3-4,13H,5H2,1-2H3.
What are the key properties of 5-(isocyanatomethyl)-4-methoxy-2-methylphenol?
5-(isocyanatomethyl)-4-methoxy-2-methylphenol has a molecular weight of 193.20 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanatomethyl)-4-methoxy-2-methylphenol is sourced from PubChem (CID 117283431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).