1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile

C13H9FN2O2 — CID 67483441

IUPAC1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(F)CC=C([N+](=O)[O-])C=C1c1ccccc1
InChIInChI=1S/C13H9FN2O2/c14-13(9-15)7-6-11(16(17)18)8-12(13)10-4-2-1-3-5-10/h1-6,8H,7H2
InChIKeyJEUOGJDBHHCLKN-UHFFFAOYSA-N
MW244.23 g/mol
LogP2.87
Rot. Bonds2

About 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile

1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 67483441) has the molecular formula C13H9FN2O2 and a molecular weight of 244.23 g/mol. Its IUPAC name is 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID67483441
Molecular FormulaC13H9FN2O2
Molecular Weight244.23 g/mol
Exact Mass244.06
IUPAC Name1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(F)CC=C([N+](=O)[O-])C=C1c1ccccc1
InChIInChI=1S/C13H9FN2O2/c14-13(9-15)7-6-11(16(17)18)8-12(13)10-4-2-1-3-5-10/h1-6,8H,7H2
InChIKeyJEUOGJDBHHCLKN-UHFFFAOYSA-N
XLogP2.87
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 67483441) is 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile is N#CC1(F)CC=C([N+](=O)[O-])C=C1c1ccccc1.
What is the InChIKey of 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is JEUOGJDBHHCLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2/c14-13(9-15)7-6-11(16(17)18)8-12(13)10-4-2-1-3-5-10/h1-6,8H,7H2.
What are the key properties of 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 244.23 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 67483441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).