5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde

C11H8FNO2 — CID 117293124

IUPAC5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde
SMILESO=C=NC1(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C11H8FNO2/c12-9-1-2-10(8(5-9)6-14)11(3-4-11)13-7-15/h1-2,5-6H,3-4H2
InChIKeyMXHIKTIQBLSHBM-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.96
Rot. Bonds3

About 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde

5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde (PubChem CID 117293124) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde
PubChem CID117293124
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde
SMILESO=C=NC1(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C11H8FNO2/c12-9-1-2-10(8(5-9)6-14)11(3-4-11)13-7-15/h1-2,5-6H,3-4H2
InChIKeyMXHIKTIQBLSHBM-UHFFFAOYSA-N
XLogP1.96
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.96
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-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
CID 117290047
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
CID 117430682
1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
CID 117465962
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid
CID 117378661
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde?
The IUPAC name of 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde (CID 117293124) is 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde.
What is the SMILES notation for 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde?
The canonical SMILES for 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde is O=C=NC1(c2ccc(F)cc2C=O)CC1.
What is the InChIKey of 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde?
The InChIKey is MXHIKTIQBLSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c12-9-1-2-10(8(5-9)6-14)11(3-4-11)13-7-15/h1-2,5-6H,3-4H2.
What are the key properties of 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde?
5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde has a molecular weight of 205.19 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde is sourced from PubChem (CID 117293124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).