2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline

C12H11FN4O3 — CID 106832674

IUPAC2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESCOc1cc(NCc2cccnn2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-20-12-6-10(9(13)5-11(12)17(18)19)14-7-8-3-2-4-15-16-8/h2-6,14H,7H2,1H3
InChIKeyVMCVFGZRPXRUPC-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.14
Rot. Bonds5

About 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline

2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline (PubChem CID 106832674) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline
PubChem CID106832674
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline
SMILESCOc1cc(NCc2cccnn2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-20-12-6-10(9(13)5-11(12)17(18)19)14-7-8-3-2-4-15-16-8/h2-6,14H,7H2,1H3
InChIKeyVMCVFGZRPXRUPC-UHFFFAOYSA-N
XLogP2.14
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline?
The IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline (CID 106832674) is 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline is COc1cc(NCc2cccnn2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline?
The InChIKey is VMCVFGZRPXRUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-20-12-6-10(9(13)5-11(12)17(18)19)14-7-8-3-2-4-15-16-8/h2-6,14H,7H2,1H3.
What are the key properties of 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline?
2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline has a molecular weight of 278.24 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-nitro-N-(pyridazin-3-ylmethyl)aniline is sourced from PubChem (CID 106832674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).