5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine

C9H10BrN3O3 — CID 170993871

IUPAC5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine
SMILESCC1(Nc2ncc(Br)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C9H10BrN3O3/c1-9(4-16-5-9)12-8-7(13(14)15)2-6(10)3-11-8/h2-3H,4-5H2,1H3,(H,11,12)
InChIKeyVNCKKFSKFOSCTQ-UHFFFAOYSA-N
MW288.10 g/mol
LogP1.95
Rot. Bonds3

About 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine

5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine (PubChem CID 170993871) has the molecular formula C9H10BrN3O3 and a molecular weight of 288.10 g/mol. Its IUPAC name is 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine
PubChem CID170993871
Molecular FormulaC9H10BrN3O3
Molecular Weight288.10 g/mol
Exact Mass286.99
IUPAC Name5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine
SMILESCC1(Nc2ncc(Br)cc2[N+](=O)[O-])COC1
InChIInChI=1S/C9H10BrN3O3/c1-9(4-16-5-9)12-8-7(13(14)15)2-6(10)3-11-8/h2-3H,4-5H2,1H3,(H,11,12)
InChIKeyVNCKKFSKFOSCTQ-UHFFFAOYSA-N
XLogP1.95
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.95
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 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine (CID 170993871) is 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine is CC1(Nc2ncc(Br)cc2[N+](=O)[O-])COC1.
What is the InChIKey of 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine?
The InChIKey is VNCKKFSKFOSCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O3/c1-9(4-16-5-9)12-8-7(13(14)15)2-6(10)3-11-8/h2-3H,4-5H2,1H3,(H,11,12).
What are the key properties of 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine?
5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine has a molecular weight of 288.10 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-methyloxetan-3-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 170993871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).