6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid

C14H14N2O6 — CID 170561533

IUPAC6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid
SMILESCCOC(=O)/C(=C\c1ncc(C(=O)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H14N2O6/c1-2-22-14(19)10(8-3-4-8)6-11-12(16(20)21)5-9(7-15-11)13(17)18/h5-8H,2-4H2,1H3,(H,17,18)/b10-6-
InChIKeyWXFNTGYXPXLHSJ-POHAHGRESA-N
MW306.27 g/mol
LogP2.04
Rot. Bonds6

About 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid

6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid (PubChem CID 170561533) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid
PubChem CID170561533
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid
SMILESCCOC(=O)/C(=C\c1ncc(C(=O)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H14N2O6/c1-2-22-14(19)10(8-3-4-8)6-11-12(16(20)21)5-9(7-15-11)13(17)18/h5-8H,2-4H2,1H3,(H,17,18)/b10-6-
InChIKeyWXFNTGYXPXLHSJ-POHAHGRESA-N
XLogP2.04
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
CID 158004649
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
CID 81438368
6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid
CID 81438700
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114942695
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid (CID 170561533) is 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid is CCOC(=O)/C(=C\c1ncc(C(=O)O)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is WXFNTGYXPXLHSJ-POHAHGRESA-N. The full InChI is InChI=1S/C14H14N2O6/c1-2-22-14(19)10(8-3-4-8)6-11-12(16(20)21)5-9(7-15-11)13(17)18/h5-8H,2-4H2,1H3,(H,17,18)/b10-6-.
What are the key properties of 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid?
6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 170561533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).