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

C8H12N2O4 — CID 174645217

IUPAC1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid
SMILESCC1=CC(C(=O)O)([N+](=O)[O-])CCN1C
InChIInChI=1S/C8H12N2O4/c1-6-5-8(7(11)12,10(13)14)3-4-9(6)2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeySCMJAIVCABPILQ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.33
Rot. Bonds2

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

1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid (PubChem CID 174645217) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid
PubChem CID174645217
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid
SMILESCC1=CC(C(=O)O)([N+](=O)[O-])CCN1C
InChIInChI=1S/C8H12N2O4/c1-6-5-8(7(11)12,10(13)14)3-4-9(6)2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeySCMJAIVCABPILQ-UHFFFAOYSA-N
XLogP0.33
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
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 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid?
The IUPAC name of 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid (CID 174645217) is 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid.
What is the SMILES notation for 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid?
The canonical SMILES for 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid is CC1=CC(C(=O)O)([N+](=O)[O-])CCN1C.
What is the InChIKey of 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid?
The InChIKey is SCMJAIVCABPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-6-5-8(7(11)12,10(13)14)3-4-9(6)2/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid?
1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid is sourced from PubChem (CID 174645217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).