2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid

C12H15N3O4 — CID 114046662

IUPAC2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESC=C(C)CN(CC)c1ncc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-4-14(7-8(2)3)11-10(12(16)17)5-9(6-13-11)15(18)19/h5-6H,2,4,7H2,1,3H3,(H,16,17)
InChIKeyHTIUISYLKBZLTL-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.09
Rot. Bonds6

About 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid

2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 114046662) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID114046662
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESC=C(C)CN(CC)c1ncc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-4-14(7-8(2)3)11-10(12(16)17)5-9(6-13-11)15(18)19/h5-6H,2,4,7H2,1,3H3,(H,16,17)
InChIKeyHTIUISYLKBZLTL-UHFFFAOYSA-N
XLogP2.09
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[cyclopropylmethyl(ethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046781
3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 62097858
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-propylamino]acetic acid
CID 62097695
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 63064308
ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 62099895
5-bromo-2-(diethylamino)pyridine-3-carboxylic acid
CID 59700072
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
5-chloro-N-ethyl-3-fluoro-N-(2-methylprop-2-enyl)pyridin-2-amine
CID 79727979
5-amino-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]pyridine-3-carboxylic acid
CID 114047069

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid (CID 114046662) is 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid is C=C(C)CN(CC)c1ncc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is HTIUISYLKBZLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-4-14(7-8(2)3)11-10(12(16)17)5-9(6-13-11)15(18)19/h5-6H,2,4,7H2,1,3H3,(H,16,17).
What are the key properties of 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid?
2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114046662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).