(5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene

C9H12FNO2 — CID 89051039

IUPAC(5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene
SMILESCC1CC=C(F)C([N+](=O)[O-])=C[C@@H]1C
InChIInChI=1S/C9H12FNO2/c1-6-3-4-8(10)9(11(12)13)5-7(6)2/h4-7H,3H2,1-2H3/t6?,7-/m0/s1
InChIKeyNOHDQHMNXYNFFF-MLWJPKLSSA-N
MW185.20 g/mol
LogP2.68
Rot. Bonds1

About (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene

(5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene (PubChem CID 89051039) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene.

Molecular Properties

Compound Name(5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene
PubChem CID89051039
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name(5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene
SMILESCC1CC=C(F)C([N+](=O)[O-])=C[C@@H]1C
InChIInChI=1S/C9H12FNO2/c1-6-3-4-8(10)9(11(12)13)5-7(6)2/h4-7H,3H2,1-2H3/t6?,7-/m0/s1
InChIKeyNOHDQHMNXYNFFF-MLWJPKLSSA-N
XLogP2.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene?
The IUPAC name of (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene (CID 89051039) is (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene.
What is the SMILES notation for (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene?
The canonical SMILES for (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene is CC1CC=C(F)C([N+](=O)[O-])=C[C@@H]1C.
What is the InChIKey of (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene?
The InChIKey is NOHDQHMNXYNFFF-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-6-3-4-8(10)9(11(12)13)5-7(6)2/h4-7H,3H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene?
(5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene has a molecular weight of 185.20 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-fluoro-5,6-dimethyl-3-nitrocyclohepta-1,3-diene is sourced from PubChem (CID 89051039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).