8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one

C15H19N3O4 — CID 66652576

IUPAC8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one
SMILESCN(C)CC1C(=O)CC(c2ccncc2[N+](=O)[O-])OC12CC2
InChIInChI=1S/C15H19N3O4/c1-17(2)9-11-13(19)7-14(22-15(11)4-5-15)10-3-6-16-8-12(10)18(20)21/h3,6,8,11,14H,4-5,7,9H2,1-2H3
InChIKeyBTLCBIBBUIWHEB-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.73
Rot. Bonds4

About 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one

8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one (PubChem CID 66652576) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one
PubChem CID66652576
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one
SMILESCN(C)CC1C(=O)CC(c2ccncc2[N+](=O)[O-])OC12CC2
InChIInChI=1S/C15H19N3O4/c1-17(2)9-11-13(19)7-14(22-15(11)4-5-15)10-3-6-16-8-12(10)18(20)21/h3,6,8,11,14H,4-5,7,9H2,1-2H3
InChIKeyBTLCBIBBUIWHEB-UHFFFAOYSA-N
XLogP1.73
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one?
The IUPAC name of 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one (CID 66652576) is 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one is CN(C)CC1C(=O)CC(c2ccncc2[N+](=O)[O-])OC12CC2.
What is the InChIKey of 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one?
The InChIKey is BTLCBIBBUIWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-17(2)9-11-13(19)7-14(22-15(11)4-5-15)10-3-6-16-8-12(10)18(20)21/h3,6,8,11,14H,4-5,7,9H2,1-2H3.
What are the key properties of 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one?
8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one has a molecular weight of 305.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one is sourced from PubChem (CID 66652576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).