6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene

C7H7BrFNO2 — CID 142760691

IUPAC6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=CCC1(F)CBr
InChIInChI=1S/C7H7BrFNO2/c8-5-7(9)4-2-1-3-6(7)10(11)12/h1-3H,4-5H2
InChIKeyIVPFQBAKSHGYTO-UHFFFAOYSA-N
MW236.04 g/mol
LogP2.21
Rot. Bonds2

About 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene

6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene (PubChem CID 142760691) has the molecular formula C7H7BrFNO2 and a molecular weight of 236.04 g/mol. Its IUPAC name is 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene
PubChem CID142760691
Molecular FormulaC7H7BrFNO2
Molecular Weight236.04 g/mol
Exact Mass234.96
IUPAC Name6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=CCC1(F)CBr
InChIInChI=1S/C7H7BrFNO2/c8-5-7(9)4-2-1-3-6(7)10(11)12/h1-3H,4-5H2
InChIKeyIVPFQBAKSHGYTO-UHFFFAOYSA-N
XLogP2.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.04
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol
CID 174462631
1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
CID 154424742
5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene
CID 139840069
7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine
CID 143804290
7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene
CID 142074135
1,5-difluoro-5,6-dimethyl-4-nitrocyclohexa-1,3-diene
CID 163941629
1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine
CID 18472127
6,6-bis(bromomethyl)-2-fluorocyclohexa-1,3-diene;formamide
CID 174890173
(6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol
CID 67658340
(2-hydrazinyl-3-nitro-1H-pyridin-2-yl)methanol
CID 174479813
1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene
CID 68854561
1-(2-nitroethyl)cyclohexa-1,3-diene
CID 166040137

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene (CID 142760691) is 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC=CCC1(F)CBr.
What is the InChIKey of 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene?
The InChIKey is IVPFQBAKSHGYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO2/c8-5-7(9)4-2-1-3-6(7)10(11)12/h1-3H,4-5H2.
What are the key properties of 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene?
6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene has a molecular weight of 236.04 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 142760691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).