4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C13H14N2O4 — CID 118628523

IUPAC4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc(C2=CCN(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-9-8-11(2-3-12(9)15(18)19)10-4-6-14(7-5-10)13(16)17/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyLYKFXMNKPKGSIZ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.67
Rot. Bonds2

About 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 118628523) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID118628523
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc(C2=CCN(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-9-8-11(2-3-12(9)15(18)19)10-4-6-14(7-5-10)13(16)17/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyLYKFXMNKPKGSIZ-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174992840
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8647892
1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 118464905
4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141433423
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine
CID 59441907
N-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-2-nitrophenyl]acetamide
CID 141498158
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
4-[3-(2-methylpropyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175223721
4-[5-methyl-7-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-9H-carbazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175295904
(3-hydroxy-4-nitrophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852419
4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 123879038

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 118628523) is 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cc1cc(C2=CCN(C(=O)O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is LYKFXMNKPKGSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9-8-11(2-3-12(9)15(18)19)10-4-6-14(7-5-10)13(16)17/h2-4,8H,5-7H2,1H3,(H,16,17).
What are the key properties of 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 118628523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).