5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline

C11H9BrN4O2 — CID 106832706

IUPAC5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1cccnn1
InChIInChI=1S/C11H9BrN4O2/c12-8-3-4-11(16(17)18)10(6-8)13-7-9-2-1-5-14-15-9/h1-6,13H,7H2
InChIKeyGGOITYQXDYTQLE-UHFFFAOYSA-N
MW309.12 g/mol
LogP2.76
Rot. Bonds4

About 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline

5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline (PubChem CID 106832706) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
PubChem CID106832706
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1cccnn1
InChIInChI=1S/C11H9BrN4O2/c12-8-3-4-11(16(17)18)10(6-8)13-7-9-2-1-5-14-15-9/h1-6,13H,7H2
InChIKeyGGOITYQXDYTQLE-UHFFFAOYSA-N
XLogP2.76
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832752
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106896610
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896425
5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
CID 65341784
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
2,6-difluoro-4-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832701
5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106897606
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline (CID 106832706) is 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(Br)cc1NCc1cccnn1.
What is the InChIKey of 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
The InChIKey is GGOITYQXDYTQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-8-3-4-11(16(17)18)10(6-8)13-7-9-2-1-5-14-15-9/h1-6,13H,7H2.
What are the key properties of 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline has a molecular weight of 309.12 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline is sourced from PubChem (CID 106832706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).