(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate

C11H14N2O5 — CID 126825968

IUPAC(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCOc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-8(2)6-10(14)18-7-17-9-4-3-5-12-11(9)13(15)16/h3-5,8H,6-7H2,1-2H3
InChIKeyNUXLYRJOMGRUDU-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.92
Rot. Bonds6

About (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate

(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate (PubChem CID 126825968) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate.

Molecular Properties

Compound Name(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
PubChem CID126825968
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCOc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-8(2)6-10(14)18-7-17-9-4-3-5-12-11(9)13(15)16/h3-5,8H,6-7H2,1-2H3
InChIKeyNUXLYRJOMGRUDU-UHFFFAOYSA-N
XLogP1.92
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
3-methoxy-2-nitropyridine
CID 556063
2-[(2-nitro-3-pyridinyl)oxy]-N-(propan-2-ylcarbamoyl)acetamide
CID 3493079
2-[(2-nitro-3-pyridinyl)oxy]-N-(1-phenylethyl)acetamide
CID 18077327
1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 112560608
3-(2,2-diethoxyethoxy)-2-nitropyridine
CID 63628584
4-[(2-nitro-3-pyridinyl)oxymethyl]benzamide
CID 27351276
N-[2,6-di(propan-2-yl)phenyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 40575021
2-[(2-nitro-3-pyridinyl)oxy]butanehydrazide
CID 55213215
3-decoxy-2-nitropyridine
CID 152620226

Frequently Asked Questions

What is the IUPAC name of (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate?
The IUPAC name of (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate (CID 126825968) is (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate.
What is the SMILES notation for (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate?
The canonical SMILES for (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate is CC(C)CC(=O)OCOc1cccnc1[N+](=O)[O-].
What is the InChIKey of (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate?
The InChIKey is NUXLYRJOMGRUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-8(2)6-10(14)18-7-17-9-4-3-5-12-11(9)13(15)16/h3-5,8H,6-7H2,1-2H3.
What are the key properties of (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate?
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate has a molecular weight of 254.24 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate is sourced from PubChem (CID 126825968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).