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

C13H18BrN3O3 — CID 104508124

IUPAC3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCOC(C)(C)C2)c1Br
InChIInChI=1S/C13H18BrN3O3/c1-8-10(17(18)19)7-15-12(11(8)14)16-9-4-5-20-13(2,3)6-9/h7,9H,4-6H2,1-3H3,(H,15,16)
InChIKeyHICFWHRSPAWIDU-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.43
Rot. Bonds3

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

3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104508124) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104508124
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCOC(C)(C)C2)c1Br
InChIInChI=1S/C13H18BrN3O3/c1-8-10(17(18)19)7-15-12(11(8)14)16-9-4-5-20-13(2,3)6-9/h7,9H,4-6H2,1-3H3,(H,15,16)
InChIKeyHICFWHRSPAWIDU-UHFFFAOYSA-N
XLogP3.43
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.43
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)-5-nitropyridin-2-amine
CID 115563804
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630234
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104576505
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
CID 104508055
3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
CID 104576469
5-bromo-N-(2,2-dimethyloxan-4-yl)-3-fluoropyridin-2-amine
CID 104925033
N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508020
2-N-(2,2-dimethyloxan-4-yl)-5-methylpyridine-2,3-diamine
CID 83027015
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-chloro-5-nitro-N-(6-oxaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133377795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine (CID 104508124) is 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NC2CCOC(C)(C)C2)c1Br.
What is the InChIKey of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is HICFWHRSPAWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-8-10(17(18)19)7-15-12(11(8)14)16-9-4-5-20-13(2,3)6-9/h7,9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 344.21 g/mol, XLogP of 3.43, 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)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104508124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).