2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde

C11H11NO4 — CID 117315279

IUPAC2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(CN=C=O)cc1OC
InChIInChI=1S/C11H11NO4/c1-15-10-3-8(5-12-7-14)9(6-13)4-11(10)16-2/h3-4,6H,5H2,1-2H3
InChIKeyPLOKLLIVTRABPJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.35
Rot. Bonds5

About 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde

2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde (PubChem CID 117315279) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
PubChem CID117315279
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(CN=C=O)cc1OC
InChIInChI=1S/C11H11NO4/c1-15-10-3-8(5-12-7-14)9(6-13)4-11(10)16-2/h3-4,6H,5H2,1-2H3
InChIKeyPLOKLLIVTRABPJ-UHFFFAOYSA-N
XLogP1.35
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
CID 134869051
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
CID 117315287
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
CID 117380860
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde (CID 117315279) is 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)c(CN=C=O)cc1OC.
What is the InChIKey of 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde?
The InChIKey is PLOKLLIVTRABPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-10-3-8(5-12-7-14)9(6-13)4-11(10)16-2/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde?
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde has a molecular weight of 221.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 117315279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).