[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine

C12H10BrN3O3 — CID 103589022

IUPAC[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
SMILESNCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C12H10BrN3O3/c13-9-3-10(16(17)18)5-11(4-9)19-12-2-1-8(6-14)7-15-12/h1-5,7H,6,14H2
InChIKeyYAVREKWIBLCUQJ-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.00
Rot. Bonds4

About [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine

[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine (PubChem CID 103589022) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
PubChem CID103589022
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
SMILESNCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C12H10BrN3O3/c13-9-3-10(16(17)18)5-11(4-9)19-12-2-1-8(6-14)7-15-12/h1-5,7H,6,14H2
InChIKeyYAVREKWIBLCUQJ-UHFFFAOYSA-N
XLogP3.00
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.00
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

[6-(2-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103011231
5-bromo-2-(3-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103589277
[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633382
4-(3-bromo-5-nitrophenoxy)-2-chloropyrimidine
CID 103588576
[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
CID 103589250
[5-[(3-bromo-5-nitrophenoxy)methyl]pyrazin-2-yl]hydrazine
CID 103589476
(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
CID 103588811
(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine
CID 103588700
2-(3-bromo-5-nitrophenoxy)-6-chloropyridine
CID 103588560
[6-(5-chloro-2-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633680
[6-[(3-bromo-5-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 103589474
4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103588410

Frequently Asked Questions

What is the IUPAC name of [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine?
The IUPAC name of [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine (CID 103589022) is [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine.
What is the SMILES notation for [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine?
The canonical SMILES for [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine is NCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)nc1.
What is the InChIKey of [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine?
The InChIKey is YAVREKWIBLCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-9-3-10(16(17)18)5-11(4-9)19-12-2-1-8(6-14)7-15-12/h1-5,7H,6,14H2.
What are the key properties of [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine?
[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine has a molecular weight of 324.13 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine is sourced from PubChem (CID 103589022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).