6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol

C10H10ClNO4 — CID 117361033

IUPAC6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
SMILESCOc1cc(Cl)c(O)c(CN=C=O)c1OC
InChIInChI=1S/C10H10ClNO4/c1-15-8-3-7(11)9(14)6(4-12-5-13)10(8)16-2/h3,14H,4H2,1-2H3
InChIKeyUQEJXOWTICCKRA-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.90
Rot. Bonds4

About 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol

6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol (PubChem CID 117361033) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol.

Molecular Properties

Compound Name6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
PubChem CID117361033
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
SMILESCOc1cc(Cl)c(O)c(CN=C=O)c1OC
InChIInChI=1S/C10H10ClNO4/c1-15-8-3-7(11)9(14)6(4-12-5-13)10(8)16-2/h3,14H,4H2,1-2H3
InChIKeyUQEJXOWTICCKRA-UHFFFAOYSA-N
XLogP1.90
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
CID 117304576
6-chloro-2,3,4-trimethoxyphenol
CID 13442752
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol?
The IUPAC name of 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol (CID 117361033) is 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol.
What is the SMILES notation for 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol?
The canonical SMILES for 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol is COc1cc(Cl)c(O)c(CN=C=O)c1OC.
What is the InChIKey of 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol?
The InChIKey is UQEJXOWTICCKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-15-8-3-7(11)9(14)6(4-12-5-13)10(8)16-2/h3,14H,4H2,1-2H3.
What are the key properties of 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol?
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol has a molecular weight of 243.65 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol is sourced from PubChem (CID 117361033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).