3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine

C17H12BrN3O2 — CID 11726606

IUPAC3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3ccccc3)nnc2CBr)c1
InChIInChI=1S/C17H12BrN3O2/c18-11-17-15(13-7-4-8-14(9-13)21(22)23)10-16(19-20-17)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyLZXZFQCUAQDCIW-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.61
Rot. Bonds4

About 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine

3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine (PubChem CID 11726606) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine.

Molecular Properties

Compound Name3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine
PubChem CID11726606
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine
SMILESO=[N+]([O-])c1cccc(-c2cc(-c3ccccc3)nnc2CBr)c1
InChIInChI=1S/C17H12BrN3O2/c18-11-17-15(13-7-4-8-14(9-13)21(22)23)10-16(19-20-17)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyLZXZFQCUAQDCIW-UHFFFAOYSA-N
XLogP4.61
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-ethyl-4-(3-nitrophenyl)-1H-pyridazin-6-one
CID 142714776
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
N-(2-morpholin-4-ylethyl)-4-(3-nitrophenyl)-6-phenylpyridazine-3-carboxamide
CID 11743587
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
CID 91385743
formic acid;1-nitro-3-phenylbenzene
CID 158057338
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
methyl 2-(3-nitrophenyl)benzoate
CID 11708670

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine?
The IUPAC name of 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine (CID 11726606) is 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine.
What is the SMILES notation for 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine?
The canonical SMILES for 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine is O=[N+]([O-])c1cccc(-c2cc(-c3ccccc3)nnc2CBr)c1.
What is the InChIKey of 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine?
The InChIKey is LZXZFQCUAQDCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c18-11-17-15(13-7-4-8-14(9-13)21(22)23)10-16(19-20-17)12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine?
3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine has a molecular weight of 370.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine is sourced from PubChem (CID 11726606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).