N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine

C12H17N3O3 — CID 103185781

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
SMILESCc1cnc(CNC2CCOC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-14-11(9(2)12(8)15(16)17)6-13-10-3-4-18-7-10/h5,10,13H,3-4,6-7H2,1-2H3
InChIKeyVUMLKAIIIVOAJB-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.49
Rot. Bonds4

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine (PubChem CID 103185781) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
PubChem CID103185781
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
SMILESCc1cnc(CNC2CCOC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-5-14-11(9(2)12(8)15(16)17)6-13-10-3-4-18-7-10/h5,10,13H,3-4,6-7H2,1-2H3
InChIKeyVUMLKAIIIVOAJB-UHFFFAOYSA-N
XLogP1.49
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.49
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 N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine (CID 103185781) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine is Cc1cnc(CNC2CCOC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine?
The InChIKey is VUMLKAIIIVOAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-5-14-11(9(2)12(8)15(16)17)6-13-10-3-4-18-7-10/h5,10,13H,3-4,6-7H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine has a molecular weight of 251.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine is sourced from PubChem (CID 103185781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).