(E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid

C12H13N3O5 — CID 175517520

IUPAC(E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])c(NCC2CCO2)n1
InChIInChI=1S/C12H13N3O5/c16-11(17)4-2-8-1-3-10(15(18)19)12(14-8)13-7-9-5-6-20-9/h1-4,9H,5-7H2,(H,13,14)(H,16,17)/b4-2+
InChIKeyGAUGSLMZWYYNPN-DUXPYHPUSA-N
MW279.25 g/mol
LogP1.29
Rot. Bonds6

About (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 175517520) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID175517520
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name(E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])c(NCC2CCO2)n1
InChIInChI=1S/C12H13N3O5/c16-11(17)4-2-8-1-3-10(15(18)19)12(14-8)13-7-9-5-6-20-9/h1-4,9H,5-7H2,(H,13,14)(H,16,17)/b4-2+
InChIKeyGAUGSLMZWYYNPN-DUXPYHPUSA-N
XLogP1.29
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
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

2-((6-Methyl-5-nitropyridin-2-yl)amino)ethanol
CID 11217825
(2-Methoxy-ethyl)-(6-methyl-5-nitro-pyridin-2-yl)-amine
CID 11241290
Methyl 2-[(6-methyl-5-nitro-2-pyridinyl)amino]acetate
CID 11333592
(S)-2-(6-Methyl-5-nitro-pyridin-2-ylamino)-propionic acid
CID 11424646
Ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate
CID 23037346
Ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate
CID 23037355
Ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 23037405
N-(2-ethoxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 58532148
2-[(6-Methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 69319072
methyl N-(6-methyl-3-nitropyridin-2-yl)glycinate
CID 81139098
3-[(6-Methyl-5-nitro-2-pyridinyl)amino]prop-1-en-2-ol
CID 89293179
(2R)-1-[(6-methyl-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 118080445

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid (CID 175517520) is (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc([N+](=O)[O-])c(NCC2CCO2)n1.
What is the InChIKey of (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is GAUGSLMZWYYNPN-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-11(17)4-2-8-1-3-10(15(18)19)12(14-8)13-7-9-5-6-20-9/h1-4,9H,5-7H2,(H,13,14)(H,16,17)/b4-2+.
What are the key properties of (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 175517520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).