1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

C13H15N3O4 — CID 87425267

IUPAC1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)O)CC2)nc1)NO
InChIInChI=1S/C13H15N3O4/c17-11(16-20)4-2-9-1-3-10(14-7-9)8-15-13(5-6-13)12(18)19/h1-4,7,15,20H,5-6,8H2,(H,16,17)(H,18,19)/b4-2+
InChIKeyPHYOMDDWILNAFM-DUXPYHPUSA-N
MW277.28 g/mol
LogP0.31
Rot. Bonds6

About 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 87425267) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID87425267
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)O)CC2)nc1)NO
InChIInChI=1S/C13H15N3O4/c17-11(16-20)4-2-9-1-3-10(14-7-9)8-15-13(5-6-13)12(18)19/h1-4,7,15,20H,5-6,8H2,(H,16,17)(H,18,19)/b4-2+
InChIKeyPHYOMDDWILNAFM-DUXPYHPUSA-N
XLogP0.31
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]oxane-4-carboxylic acid
CID 173077180
4-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 87636996
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976
1-(pyridin-2-ylmethylamino)cyclopentane-1-carboxylic acid
CID 71565011
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87637365
1-[(5-methylpyrazin-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 114997429
cyclopentyl 4-[[5-[3-[1-(2-methylprop-1-enoxy)ethoxyamino]-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]piperidine-4-carboxylate
CID 123741652
(E)-N-hydroxy-3-[6-(4-methylanilino)-3-pyridinyl]prop-2-enamide;hydrochloride
CID 87636088
(E)-3-[6-[[(3R)-3-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87789895
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
1-[(1-methyltriazol-4-yl)methylamino]cyclopropane-1-carboxylic acid
CID 107044966

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (CID 87425267) is 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is O=C(/C=C/c1ccc(CNC2(C(=O)O)CC2)nc1)NO.
What is the InChIKey of 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is PHYOMDDWILNAFM-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-11(16-20)4-2-9-1-3-10(14-7-9)8-15-13(5-6-13)12(18)19/h1-4,7,15,20H,5-6,8H2,(H,16,17)(H,18,19)/b4-2+.
What are the key properties of 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87425267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).