6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine

C13H12FN3O3 — CID 91289538

IUPAC6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine
SMILESCc1ccc(OCc2ccc([N+](=O)[O-])c(N)n2)cc1F
InChIInChI=1S/C13H12FN3O3/c1-8-2-4-10(6-11(8)14)20-7-9-3-5-12(17(18)19)13(15)16-9/h2-6H,7H2,1H3,(H2,15,16)
InChIKeyXYLSOOQSGQITEG-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.60
Rot. Bonds4

About 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine

6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine (PubChem CID 91289538) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine
PubChem CID91289538
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine
SMILESCc1ccc(OCc2ccc([N+](=O)[O-])c(N)n2)cc1F
InChIInChI=1S/C13H12FN3O3/c1-8-2-4-10(6-11(8)14)20-7-9-3-5-12(17(18)19)13(15)16-9/h2-6H,7H2,1H3,(H2,15,16)
InChIKeyXYLSOOQSGQITEG-UHFFFAOYSA-N
XLogP2.60
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine (CID 91289538) is 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine is Cc1ccc(OCc2ccc([N+](=O)[O-])c(N)n2)cc1F.
What is the InChIKey of 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine?
The InChIKey is XYLSOOQSGQITEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8-2-4-10(6-11(8)14)20-7-9-3-5-12(17(18)19)13(15)16-9/h2-6H,7H2,1H3,(H2,15,16).
What are the key properties of 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine?
6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine has a molecular weight of 277.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-4-methylphenoxy)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 91289538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).