6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide

C9H9FN2O — CID 66751824

IUPAC6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESN#CCC1(F)C=CC=CC1C(N)=O
InChIInChI=1S/C9H9FN2O/c10-9(5-6-11)4-2-1-3-7(9)8(12)13/h1-4,7H,5H2,(H2,12,13)
InChIKeyCPNSHIUOGBSRNE-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.84
Rot. Bonds2

About 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide

6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 66751824) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID66751824
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESN#CCC1(F)C=CC=CC1C(N)=O
InChIInChI=1S/C9H9FN2O/c10-9(5-6-11)4-2-1-3-7(9)8(12)13/h1-4,7H,5H2,(H2,12,13)
InChIKeyCPNSHIUOGBSRNE-UHFFFAOYSA-N
XLogP0.84
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 66751824) is 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide is N#CCC1(F)C=CC=CC1C(N)=O.
What is the InChIKey of 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is CPNSHIUOGBSRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c10-9(5-6-11)4-2-1-3-7(9)8(12)13/h1-4,7H,5H2,(H2,12,13).
What are the key properties of 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 180.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 66751824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).