2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline

C12H12N4O2 — CID 106896610

IUPAC2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESCc1c(NCc2cccnn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-9-11(5-2-6-12(9)16(17)18)13-8-10-4-3-7-14-15-10/h2-7,13H,8H2,1H3
InChIKeyURWQEFNZJRVGDG-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline

2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline (PubChem CID 106896610) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
PubChem CID106896610
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESCc1c(NCc2cccnn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-9-11(5-2-6-12(9)16(17)18)13-8-10-4-3-7-14-15-10/h2-7,13H,8H2,1H3
InChIKeyURWQEFNZJRVGDG-UHFFFAOYSA-N
XLogP2.31
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.31
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

2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
2-methyl-3-N-(pyridazin-3-ylmethyl)benzene-1,3-diamine
CID 106894773
5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832706
5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832752
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896425
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
1-(4-methyl-3-nitrophenyl)-N-(pyridazin-3-ylmethyl)methanamine
CID 106834213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline?
The IUPAC name of 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline (CID 106896610) is 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline?
The canonical SMILES for 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline is Cc1c(NCc2cccnn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline?
The InChIKey is URWQEFNZJRVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-9-11(5-2-6-12(9)16(17)18)13-8-10-4-3-7-14-15-10/h2-7,13H,8H2,1H3.
What are the key properties of 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline?
2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline has a molecular weight of 244.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline is sourced from PubChem (CID 106896610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).