8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide

C14H15BrN2O2 — CID 10853344

IUPAC8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide
SMILESO=[N+]([O-])c1ccc([NH+]=c2c3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C14H14N2O2.BrH/c17-16(18)11-8-6-10(7-9-11)15-14-12-4-2-1-3-5-13(12)14;/h6-9H,1-5H2;1H
InChIKeyANJUMLOLKDNUME-UHFFFAOYSA-N
MW323.19 g/mol
LogP-1.94
Rot. Bonds2

About 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide

8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide (PubChem CID 10853344) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide.

Molecular Properties

Compound Name8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide
PubChem CID10853344
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide
SMILESO=[N+]([O-])c1ccc([NH+]=c2c3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C14H14N2O2.BrH/c17-16(18)11-8-6-10(7-9-11)15-14-12-4-2-1-3-5-13(12)14;/h6-9H,1-5H2;1H
InChIKeyANJUMLOLKDNUME-UHFFFAOYSA-N
XLogP-1.94
TPSA57.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
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

8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium perchlorate
CID 10759761
N-(cyclohexylideneamino)-4-nitroaniline
CID 616169
N-methyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62190595
9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 15325074
N-(4-nitrophenoxy)cyclohexanimine
CID 2927145
(4-nitrophenyl)thallium
CID 88798953
azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine
CID 7072756
cyclohexane;ethene;nitrobenzene
CID 174971101
CID 59711141
CID 59711141
N-methyl-2-(4-nitrophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62191053
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
1-(4-nitrophenyl)azepan-2-one
CID 58962770

Frequently Asked Questions

What is the IUPAC name of 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide?
The IUPAC name of 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide (CID 10853344) is 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide.
What is the SMILES notation for 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide?
The canonical SMILES for 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide is O=[N+]([O-])c1ccc([NH+]=c2c3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide?
The InChIKey is ANJUMLOLKDNUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.BrH/c17-16(18)11-8-6-10(7-9-11)15-14-12-4-2-1-3-5-13(12)14;/h6-9H,1-5H2;1H.
What are the key properties of 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide?
8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide has a molecular weight of 323.19 g/mol, XLogP of -1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide is sourced from PubChem (CID 10853344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).