2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde

C12H11NO2 — CID 117290047

IUPAC2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
SMILESCc1ccc(C2(N=C=O)CC2)c(C=O)c1
InChIInChI=1S/C12H11NO2/c1-9-2-3-11(10(6-9)7-14)12(4-5-12)13-8-15/h2-3,6-7H,4-5H2,1H3
InChIKeyJLJYXUHBYNIDGM-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.13
Rot. Bonds3

About 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde

2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde (PubChem CID 117290047) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
PubChem CID117290047
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
SMILESCc1ccc(C2(N=C=O)CC2)c(C=O)c1
InChIInChI=1S/C12H11NO2/c1-9-2-3-11(10(6-9)7-14)12(4-5-12)13-8-15/h2-3,6-7H,4-5H2,1H3
InChIKeyJLJYXUHBYNIDGM-UHFFFAOYSA-N
XLogP2.13
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.13
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

5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde
CID 117293124
1-(1-isocyanatocyclobutyl)-4-methyl-2-methylsulfonylbenzene
CID 117417468
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 54401172
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117309286
4-(2,5-dimethylphenyl)-4-isocyanatooxane
CID 82082100
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
3-isocyanato-3,6-dimethyl-1,2-dihydroindene
CID 115017302
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde?
The IUPAC name of 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde (CID 117290047) is 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde?
The canonical SMILES for 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde is Cc1ccc(C2(N=C=O)CC2)c(C=O)c1.
What is the InChIKey of 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde?
The InChIKey is JLJYXUHBYNIDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9-2-3-11(10(6-9)7-14)12(4-5-12)13-8-15/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde?
2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde has a molecular weight of 201.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde is sourced from PubChem (CID 117290047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).