1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene

C12H12FNO — CID 54377120

IUPAC1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene
SMILESCC(=CCCN=C=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO/c1-10(3-2-8-14-9-15)11-4-6-12(13)7-5-11/h3-7H,2,8H2,1H3
InChIKeyUXHMWBQVZPBJDJ-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.95
Rot. Bonds4

About 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene

1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene (PubChem CID 54377120) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene
PubChem CID54377120
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene
SMILESCC(=CCCN=C=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO/c1-10(3-2-8-14-9-15)11-4-6-12(13)7-5-11/h3-7H,2,8H2,1H3
InChIKeyUXHMWBQVZPBJDJ-UHFFFAOYSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene?
The IUPAC name of 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene (CID 54377120) is 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene.
What is the SMILES notation for 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene?
The canonical SMILES for 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene is CC(=CCCN=C=O)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene?
The InChIKey is UXHMWBQVZPBJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-10(3-2-8-14-9-15)11-4-6-12(13)7-5-11/h3-7H,2,8H2,1H3.
What are the key properties of 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene?
1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene has a molecular weight of 205.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(5-isocyanatopent-2-en-2-yl)benzene is sourced from PubChem (CID 54377120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).