3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine

C13H18BrN3O3 — CID 104576469

IUPAC3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
SMILESCOC1CC(Nc2ncc([N+](=O)[O-])c(C)c2Br)C1(C)C
InChIInChI=1S/C13H18BrN3O3/c1-7-8(17(18)19)6-15-12(11(7)14)16-9-5-10(20-4)13(9,2)3/h6,9-10H,5H2,1-4H3,(H,15,16)
InChIKeyMNSONILCBFOUEM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.29
Rot. Bonds4

About 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine

3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104576469) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104576469
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
SMILESCOC1CC(Nc2ncc([N+](=O)[O-])c(C)c2Br)C1(C)C
InChIInChI=1S/C13H18BrN3O3/c1-7-8(17(18)19)6-15-12(11(7)14)16-9-5-10(20-4)13(9,2)3/h6,9-10H,5H2,1-4H3,(H,15,16)
InChIKeyMNSONILCBFOUEM-UHFFFAOYSA-N
XLogP3.29
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.29
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 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine (CID 104576469) is 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine is COC1CC(Nc2ncc([N+](=O)[O-])c(C)c2Br)C1(C)C.
What is the InChIKey of 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is MNSONILCBFOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-7-8(17(18)19)6-15-12(11(7)14)16-9-5-10(20-4)13(9,2)3/h6,9-10H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 344.21 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104576469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).