2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene

C7H8FNO2 — CID 166468180

IUPAC2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene
SMILESCC1=C(F)C([N+](=O)[O-])=CCC1
InChIInChI=1S/C7H8FNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h4H,2-3H2,1H3
InChIKeyCSGFJIPIFJPNJF-UHFFFAOYSA-N
MW157.14 g/mol
LogP2.18
Rot. Bonds1

About 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene

2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene (PubChem CID 166468180) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene
PubChem CID166468180
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Name2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene
SMILESCC1=C(F)C([N+](=O)[O-])=CCC1
InChIInChI=1S/C7H8FNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h4H,2-3H2,1H3
InChIKeyCSGFJIPIFJPNJF-UHFFFAOYSA-N
XLogP2.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 52.18
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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Related Compounds

1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole
CID 164999226
2-chloro-1-methyl-4-nitrocyclohexa-1,3-diene
CID 142966788
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933
1,4-difluoro-5-nitro-2H-pyridine
CID 87768450
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
ethane;1-nitrocyclohexene
CID 123419787
methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate
CID 21288327
4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine
CID 21288333
2-methylsulfanyl-1-nitrocyclohexa-1,3-diene
CID 163758636
CID 163236081
CID 163236081
5-bromo-2-fluoro-3-nitro-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 177304541
5-bromo-N-methyl-6-nitrocyclohexa-1,5-dien-1-amine
CID 163837800

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene (CID 166468180) is 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene is CC1=C(F)C([N+](=O)[O-])=CCC1.
What is the InChIKey of 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene?
The InChIKey is CSGFJIPIFJPNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h4H,2-3H2,1H3.
What are the key properties of 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene?
2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene has a molecular weight of 157.14 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-3-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 166468180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).