1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene

C11H12ClNO3 — CID 117356102

IUPAC1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
SMILESCOCc1cc(OC)c(Cl)cc1CN=C=O
InChIInChI=1S/C11H12ClNO3/c1-15-6-9-4-11(16-2)10(12)3-8(9)5-13-7-14/h3-4H,5-6H2,1-2H3
InChIKeySCTKMQOBMXROGH-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.33
Rot. Bonds5

About 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene

1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene (PubChem CID 117356102) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
PubChem CID117356102
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
SMILESCOCc1cc(OC)c(Cl)cc1CN=C=O
InChIInChI=1S/C11H12ClNO3/c1-15-6-9-4-11(16-2)10(12)3-8(9)5-13-7-14/h3-4H,5-6H2,1-2H3
InChIKeySCTKMQOBMXROGH-UHFFFAOYSA-N
XLogP2.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-propan-2-ylbenzene
CID 117351955
[5-chloro-4-methoxy-2-(methoxymethyl)phenyl]methanesulfonyl chloride
CID 117481621
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
3-[5-chloro-4-methoxy-2-(methoxymethyl)phenyl]propan-1-ol
CID 117363855
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502
2-chloro-6-(isocyanatomethyl)-4-methoxyphenol
CID 117304576

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene?
The IUPAC name of 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene (CID 117356102) is 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene?
The canonical SMILES for 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene is COCc1cc(OC)c(Cl)cc1CN=C=O.
What is the InChIKey of 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene?
The InChIKey is SCTKMQOBMXROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-15-6-9-4-11(16-2)10(12)3-8(9)5-13-7-14/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene?
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene has a molecular weight of 241.67 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene is sourced from PubChem (CID 117356102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).