3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine

C12H16BrN3O3 — CID 115563804

IUPAC3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
SMILESCC1(C)CC(Nc2ncc([N+](=O)[O-])cc2Br)CCO1
InChIInChI=1S/C12H16BrN3O3/c1-12(2)6-8(3-4-19-12)15-11-10(13)5-9(7-14-11)16(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyQJUKRQNBXXXAFE-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.12
Rot. Bonds3

About 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine

3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine (PubChem CID 115563804) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
PubChem CID115563804
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
SMILESCC1(C)CC(Nc2ncc([N+](=O)[O-])cc2Br)CCO1
InChIInChI=1S/C12H16BrN3O3/c1-12(2)6-8(3-4-19-12)15-11-10(13)5-9(7-14-11)16(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyQJUKRQNBXXXAFE-UHFFFAOYSA-N
XLogP3.12
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.12
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

3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
CID 104508124
3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine
CID 96570726
3-chloro-5-nitro-N-(6-oxaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133377795
3-chloro-5-nitro-N-(1-oxaspiro[5.5]undecan-4-yl)pyridin-2-amine
CID 133378045
5-bromo-N-(2,2-dimethyloxan-4-yl)-3-fluoropyridin-2-amine
CID 104925033
3-bromo-N-(2-methylcyclohexyl)-5-nitropyridin-2-amine
CID 79534514
2-N-(2,2-dimethyloxan-4-yl)-5-methylpyridine-2,3-diamine
CID 83027015
5-nitro-2-(6-oxaspiro[4.5]decan-9-ylamino)pyridine-3-carboxamide
CID 133377744
N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine
CID 83037077
3-bromo-N-(2,2-dimethyloxan-4-yl)pyridin-4-amine
CID 104777207

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine (CID 115563804) is 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine is CC1(C)CC(Nc2ncc([N+](=O)[O-])cc2Br)CCO1.
What is the InChIKey of 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
The InChIKey is QJUKRQNBXXXAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-12(2)6-8(3-4-19-12)15-11-10(13)5-9(7-14-11)16(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine has a molecular weight of 330.18 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 115563804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).