5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene

C9H10FNO — CID 175540597

IUPAC5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C(N=C=O)=CC=CC1(C)F
InChIInChI=1S/C9H10FNO/c1-7-8(11-6-12)4-3-5-9(7,2)10/h3-5,7H,1-2H3
InChIKeyJKPFDUKTHIGNIE-UHFFFAOYSA-N
MW167.18 g/mol
LogP2.14
Rot. Bonds1

About 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene

5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 175540597) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene
PubChem CID175540597
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C(N=C=O)=CC=CC1(C)F
InChIInChI=1S/C9H10FNO/c1-7-8(11-6-12)4-3-5-9(7,2)10/h3-5,7H,1-2H3
InChIKeyJKPFDUKTHIGNIE-UHFFFAOYSA-N
XLogP2.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene (CID 175540597) is 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene is CC1C(N=C=O)=CC=CC1(C)F.
What is the InChIKey of 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is JKPFDUKTHIGNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-7-8(11-6-12)4-3-5-9(7,2)10/h3-5,7H,1-2H3.
What are the key properties of 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene?
5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 167.18 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 175540597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).