1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene

C12H15NO4 — CID 117346512

IUPAC1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
SMILESCOCc1ccc(CN=C=O)c(OC)c1OC
InChIInChI=1S/C12H15NO4/c1-15-7-10-5-4-9(6-13-8-14)11(16-2)12(10)17-3/h4-5H,6-7H2,1-3H3
InChIKeyKKHGUUXOTPCEHQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.69
Rot. Bonds6

About 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene

1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene (PubChem CID 117346512) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
PubChem CID117346512
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
SMILESCOCc1ccc(CN=C=O)c(OC)c1OC
InChIInChI=1S/C12H15NO4/c1-15-7-10-5-4-9(6-13-8-14)11(16-2)12(10)17-3/h4-5H,6-7H2,1-3H3
InChIKeyKKHGUUXOTPCEHQ-UHFFFAOYSA-N
XLogP1.69
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502
4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
CID 117315287
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
O-[[2,3-dimethoxy-4-(methoxymethyl)phenyl]methyl]hydroxylamine
CID 117326901
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene?
The IUPAC name of 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene (CID 117346512) is 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene?
The canonical SMILES for 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene is COCc1ccc(CN=C=O)c(OC)c1OC.
What is the InChIKey of 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene?
The InChIKey is KKHGUUXOTPCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-7-10-5-4-9(6-13-8-14)11(16-2)12(10)17-3/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene?
1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene has a molecular weight of 237.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene is sourced from PubChem (CID 117346512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).