2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid

C8H10N2O4 — CID 18318332

IUPAC2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)CC([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C8H10N2O4/c1-4-6(8(11)12)3-7(10(13)14)5(2)9-4/h9H,3H2,1-2H3,(H,11,12)
InChIKeyHOUPBUSMCWHSKG-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.85
Rot. Bonds2

About 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 18318332) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
PubChem CID18318332
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)CC([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C8H10N2O4/c1-4-6(8(11)12)3-7(10(13)14)5(2)9-4/h9H,3H2,1-2H3,(H,11,12)
InChIKeyHOUPBUSMCWHSKG-UHFFFAOYSA-N
XLogP0.85
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid (CID 18318332) is 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)CC([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is HOUPBUSMCWHSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-4-6(8(11)12)3-7(10(13)14)5(2)9-4/h9H,3H2,1-2H3,(H,11,12).
What are the key properties of 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 18318332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).