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

C12H12N4O3 — CID 106832752

IUPAC5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCc2cccnn2)c1
InChIInChI=1S/C12H12N4O3/c1-19-10-4-5-12(16(17)18)11(7-10)13-8-9-3-2-6-14-15-9/h2-7,13H,8H2,1H3
InChIKeyASVCDGYHKPGUFD-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.01
Rot. Bonds5

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

5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline (PubChem CID 106832752) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline
PubChem CID106832752
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCc2cccnn2)c1
InChIInChI=1S/C12H12N4O3/c1-19-10-4-5-12(16(17)18)11(7-10)13-8-9-3-2-6-14-15-9/h2-7,13H,8H2,1H3
InChIKeyASVCDGYHKPGUFD-UHFFFAOYSA-N
XLogP2.01
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832706
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
5-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 79034228
2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896425
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline
CID 115657029
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
The IUPAC name of 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline (CID 106832752) is 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline.
What is the SMILES notation for 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
The canonical SMILES for 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline is COc1ccc([N+](=O)[O-])c(NCc2cccnn2)c1.
What is the InChIKey of 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
The InChIKey is ASVCDGYHKPGUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-19-10-4-5-12(16(17)18)11(7-10)13-8-9-3-2-6-14-15-9/h2-7,13H,8H2,1H3.
What are the key properties of 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline?
5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline has a molecular weight of 260.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline is sourced from PubChem (CID 106832752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).