methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate

C12H16N2O5 — CID 167446383

IUPACmethyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate
SMILESCOC(=O)C(CC(C)C)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H16N2O5/c1-8(2)7-10(12(16)19-3)13-6-4-5-9(11(13)15)14(17)18/h4-6,8,10H,7H2,1-3H3
InChIKeyMWPVDSDAJFJAFG-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.52
Rot. Bonds5

About methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate

methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate (PubChem CID 167446383) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate
PubChem CID167446383
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate
SMILESCOC(=O)C(CC(C)C)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H16N2O5/c1-8(2)7-10(12(16)19-3)13-6-4-5-9(11(13)15)14(17)18/h4-6,8,10H,7H2,1-3H3
InChIKeyMWPVDSDAJFJAFG-UHFFFAOYSA-N
XLogP1.52
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.52
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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Related Compounds

CID 57592120
CID 57592120
CID 57592144
CID 57592144
CID 59099702
CID 59099702
CID 138585628
CID 138585628
CID 138585631
CID 138585631
CID 162478757
CID 162478757
CID 162479569
CID 162479569
CID 167446055
CID 167446055
CID 168106695
CID 168106695
CID 168106743
CID 168106743
CID 175458120
CID 175458120
CID 175458209
CID 175458209

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate (CID 167446383) is methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate is COC(=O)C(CC(C)C)n1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate?
The InChIKey is MWPVDSDAJFJAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(2)7-10(12(16)19-3)13-6-4-5-9(11(13)15)14(17)18/h4-6,8,10H,7H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate?
methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate has a molecular weight of 268.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate is sourced from PubChem (CID 167446383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).