2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid

C11H15N3O5 — CID 112741290

IUPAC2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid
SMILESCC(CN(C)C)Oc1ncc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H15N3O5/c1-7(6-13(2)3)19-10-9(11(15)16)4-8(5-12-10)14(17)18/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyHPRGEQKLCYPZFF-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.02
Rot. Bonds6

About 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid

2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid (PubChem CID 112741290) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid
PubChem CID112741290
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid
SMILESCC(CN(C)C)Oc1ncc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H15N3O5/c1-7(6-13(2)3)19-10-9(11(15)16)4-8(5-12-10)14(17)18/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyHPRGEQKLCYPZFF-UHFFFAOYSA-N
XLogP1.02
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride
CID 87275022
2-[2-(dimethylamino)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 98016555
2-(2-iodophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629516
2-methoxy-5-nitro-3-propan-2-ylpyridine
CID 175836556
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
CID 103189292
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046842

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid (CID 112741290) is 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid is CC(CN(C)C)Oc1ncc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid?
The InChIKey is HPRGEQKLCYPZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-7(6-13(2)3)19-10-9(11(15)16)4-8(5-12-10)14(17)18/h4-5,7H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid?
2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 112741290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).