6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine

C6H7FN2O2 — CID 163413286

IUPAC6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine
SMILESNC1=CC([N+](=O)[O-])=CCC1F
InChIInChI=1S/C6H7FN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1,3,5H,2,8H2
InChIKeyACGRLZKHVDLYDB-UHFFFAOYSA-N
MW158.13 g/mol
LogP0.73
Rot. Bonds1

About 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine

6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine (PubChem CID 163413286) has the molecular formula C6H7FN2O2 and a molecular weight of 158.13 g/mol. Its IUPAC name is 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine
PubChem CID163413286
Molecular FormulaC6H7FN2O2
Molecular Weight158.13 g/mol
Exact Mass158.05
IUPAC Name6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine
SMILESNC1=CC([N+](=O)[O-])=CCC1F
InChIInChI=1S/C6H7FN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1,3,5H,2,8H2
InChIKeyACGRLZKHVDLYDB-UHFFFAOYSA-N
XLogP0.73
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 50.73
H-Bond Donors ≤ 51
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 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine (CID 163413286) is 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine is NC1=CC([N+](=O)[O-])=CCC1F.
What is the InChIKey of 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine?
The InChIKey is ACGRLZKHVDLYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1,3,5H,2,8H2.
What are the key properties of 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine?
6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine has a molecular weight of 158.13 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-nitrocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163413286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).