4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine

C7H9FN2O2 — CID 163681726

IUPAC4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine
SMILESCC1=C(N)C=C([N+](=O)[O-])C(F)C1
InChIInChI=1S/C7H9FN2O2/c1-4-2-5(8)7(10(11)12)3-6(4)9/h3,5H,2,9H2,1H3
InChIKeyJLJUPJGRSJQPQP-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.12
Rot. Bonds1

About 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine

4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine (PubChem CID 163681726) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine
PubChem CID163681726
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine
SMILESCC1=C(N)C=C([N+](=O)[O-])C(F)C1
InChIInChI=1S/C7H9FN2O2/c1-4-2-5(8)7(10(11)12)3-6(4)9/h3,5H,2,9H2,1H3
InChIKeyJLJUPJGRSJQPQP-UHFFFAOYSA-N
XLogP1.12
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.12
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 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine (CID 163681726) is 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine is CC1=C(N)C=C([N+](=O)[O-])C(F)C1.
What is the InChIKey of 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine?
The InChIKey is JLJUPJGRSJQPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-4-2-5(8)7(10(11)12)3-6(4)9/h3,5H,2,9H2,1H3.
What are the key properties of 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine?
4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine has a molecular weight of 172.16 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-nitrocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 163681726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).