5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde

C10H8FNO2 — CID 117283363

IUPAC5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
SMILESCc1cc(CN=C=O)c(C=O)cc1F
InChIInChI=1S/C10H8FNO2/c1-7-2-8(4-12-6-14)9(5-13)3-10(7)11/h2-3,5H,4H2,1H3
InChIKeyOLYIYJMWZPPGNL-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.78
Rot. Bonds3

About 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde

5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde (PubChem CID 117283363) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
PubChem CID117283363
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
SMILESCc1cc(CN=C=O)c(C=O)cc1F
InChIInChI=1S/C10H8FNO2/c1-7-2-8(4-12-6-14)9(5-13)3-10(7)11/h2-3,5H,4H2,1H3
InChIKeyOLYIYJMWZPPGNL-UHFFFAOYSA-N
XLogP1.78
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
2-(aminomethyl)-4-fluoro-5-methylbenzaldehyde
CID 117276479
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
4-(isocyanatomethyl)-2,3-dimethoxybenzaldehyde
CID 117315287
4-fluoro-2-[(methoxyamino)methyl]-5-methylbenzaldehyde
CID 117286732
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
4-fluoro-3-(isocyanatomethyl)-5-methylphenol
CID 117278549
5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117282197
5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
CID 117292389
5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole
CID 117310743
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde?
The IUPAC name of 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde (CID 117283363) is 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde.
What is the SMILES notation for 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde?
The canonical SMILES for 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde is Cc1cc(CN=C=O)c(C=O)cc1F.
What is the InChIKey of 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde?
The InChIKey is OLYIYJMWZPPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-7-2-8(4-12-6-14)9(5-13)3-10(7)11/h2-3,5H,4H2,1H3.
What are the key properties of 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde?
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde has a molecular weight of 193.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde is sourced from PubChem (CID 117283363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).