2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid

C12H16N2O7 — CID 73057736

IUPAC2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid
SMILESCCc1nc(C)ccc1O.O=C(O)CC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H11NO.C4H5NO6/c1-3-7-8(10)5-4-6(2)9-7;6-3(7)1-2(4(8)9)5(10)11/h4-5,10H,3H2,1-2H3;2H,1H2,(H,6,7)(H,8,9)
InChIKeyZZDPFTCLBOCUFP-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.85
Rot. Bonds5

About 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid

2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid (PubChem CID 73057736) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid.

Molecular Properties

Compound Name2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid
PubChem CID73057736
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid
SMILESCCc1nc(C)ccc1O.O=C(O)CC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H11NO.C4H5NO6/c1-3-7-8(10)5-4-6(2)9-7;6-3(7)1-2(4(8)9)5(10)11/h4-5,10H,3H2,1-2H3;2H,1H2,(H,6,7)(H,8,9)
InChIKeyZZDPFTCLBOCUFP-UHFFFAOYSA-N
XLogP0.85
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.85
H-Bond Donors ≤ 53
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 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid?
The IUPAC name of 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid (CID 73057736) is 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid.
What is the SMILES notation for 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid?
The canonical SMILES for 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid is CCc1nc(C)ccc1O.O=C(O)CC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid?
The InChIKey is ZZDPFTCLBOCUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C4H5NO6/c1-3-7-8(10)5-4-6(2)9-7;6-3(7)1-2(4(8)9)5(10)11/h4-5,10H,3H2,1-2H3;2H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid?
2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid has a molecular weight of 300.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methylpyridin-3-ol;2-nitrobutanedioic acid is sourced from PubChem (CID 73057736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).