1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene

C12H14ClNO2 — CID 117114761

IUPAC1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CN=C=O
InChIInChI=1S/C12H14ClNO2/c1-7-8(2)12(16-4)10(5-14-6-15)9(3)11(7)13/h5H2,1-4H3
InChIKeyXKOIDZMSDDQODH-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.11
Rot. Bonds3

About 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene

1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene (PubChem CID 117114761) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene.

Molecular Properties

Compound Name1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
PubChem CID117114761
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(Cl)c(C)c1CN=C=O
InChIInChI=1S/C12H14ClNO2/c1-7-8(2)12(16-4)10(5-14-6-15)9(3)11(7)13/h5H2,1-4H3
InChIKeyXKOIDZMSDDQODH-UHFFFAOYSA-N
XLogP3.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile
CID 116927395
N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
2-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methylamino]acetaldehyde
CID 115223010
1-bromo-4-(isocyanatomethyl)-2,3-dimethoxy-5-methylbenzene
CID 117460633
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
N-[2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethyl]propan-2-amine
CID 116925315
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene?
The IUPAC name of 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene (CID 117114761) is 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene.
What is the SMILES notation for 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene?
The canonical SMILES for 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene is COc1c(C)c(C)c(Cl)c(C)c1CN=C=O.
What is the InChIKey of 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene?
The InChIKey is XKOIDZMSDDQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7-8(2)12(16-4)10(5-14-6-15)9(3)11(7)13/h5H2,1-4H3.
What are the key properties of 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene?
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene has a molecular weight of 239.70 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene is sourced from PubChem (CID 117114761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).