4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde

C11H11NO4 — CID 117315287

IUPAC4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)ccc(CN=C=O)c1OC
InChIInChI=1S/C11H11NO4/c1-15-10-8(5-12-7-14)3-4-9(6-13)11(10)16-2/h3-4,6H,5H2,1-2H3
InChIKeyNPBLCQZUPCJYBP-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.35
Rot. Bonds5

About 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde

4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde (PubChem CID 117315287) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
PubChem CID117315287
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)ccc(CN=C=O)c1OC
InChIInChI=1S/C11H11NO4/c1-15-10-8(5-12-7-14)3-4-9(6-13)11(10)16-2/h3-4,6H,5H2,1-2H3
InChIKeyNPBLCQZUPCJYBP-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

1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
4-(2-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298510
2-fluoro-1-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117300980
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde?
The IUPAC name of 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde (CID 117315287) is 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde is COc1c(C=O)ccc(CN=C=O)c1OC.
What is the InChIKey of 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde?
The InChIKey is NPBLCQZUPCJYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-10-8(5-12-7-14)3-4-9(6-13)11(10)16-2/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde?
4-(isocyanatomethyl)-2,3-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 4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117315287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).