(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate

C17H20N2O5 — CID 7150637

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate
SMILESCc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H20N2O5/c1-9-2-13(14(19(22)23)15(20)18-9)24-16(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h2,10-12H,3-8H2,1H3,(H,18,20)
InChIKeyMXTSIQBDEPEZOI-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.71
Rot. Bonds3

About (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate (PubChem CID 7150637) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate
PubChem CID7150637
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate
SMILESCc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H20N2O5/c1-9-2-13(14(19(22)23)15(20)18-9)24-16(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h2,10-12H,3-8H2,1H3,(H,18,20)
InChIKeyMXTSIQBDEPEZOI-UHFFFAOYSA-N
XLogP2.71
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.71
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'}

Analyze (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate (CID 7150637) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate is Cc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate?
The InChIKey is MXTSIQBDEPEZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9-2-13(14(19(22)23)15(20)18-9)24-16(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h2,10-12H,3-8H2,1H3,(H,18,20).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) adamantane-1-carboxylate is sourced from PubChem (CID 7150637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).