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

C12H17N3O3 — CID 113336591

IUPACN-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
SMILESCC1(C)CC(Nc2ccc([N+](=O)[O-])cn2)CCO1
InChIInChI=1S/C12H17N3O3/c1-12(2)7-9(5-6-18-12)14-11-4-3-10(8-13-11)15(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,13,14)
InChIKeyQDJUJBWIMVKWQP-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.36
Rot. Bonds3

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

N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine (PubChem CID 113336591) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
PubChem CID113336591
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
SMILESCC1(C)CC(Nc2ccc([N+](=O)[O-])cn2)CCO1
InChIInChI=1S/C12H17N3O3/c1-12(2)7-9(5-6-18-12)14-11-4-3-10(8-13-11)15(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,13,14)
InChIKeyQDJUJBWIMVKWQP-UHFFFAOYSA-N
XLogP2.36
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.36
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
6-[(2,2-dimethyloxan-4-yl)amino]pyridine-3-carboxamide
CID 113336597
4-N-(5-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591359
N-(2,2-dimethyloxan-4-yl)-6-nitro-1H-benzimidazol-2-amine
CID 83037077
2-N-(2,2-dimethyloxan-4-yl)pyrazine-2,5-diamine
CID 83040320
N-(2,2-dimethyloxan-4-yl)-2-hydroxy-5-nitrobenzamide
CID 102553904
5-[(2,2-dimethyloxan-4-yl)amino]pyrazine-2-carbonitrile
CID 83029223
N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 47470181
5-chloro-2-[(2,2-dimethyloxan-4-yl)amino]pyridine-4-carboxylic acid
CID 114919895
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
CID 104508124
N-(2-methylcyclopropyl)-5-nitropyridin-2-amine
CID 62397740
2,2-dimethyl-N-(3-methyl-2-nitrophenyl)oxan-4-amine
CID 102605268

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine (CID 113336591) is N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine is CC1(C)CC(Nc2ccc([N+](=O)[O-])cn2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
The InChIKey is QDJUJBWIMVKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2)7-9(5-6-18-12)14-11-4-3-10(8-13-11)15(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,13,14).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine?
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine has a molecular weight of 251.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 113336591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).