(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid

C7H9N3O3 — CID 103241473

IUPAC(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid
SMILESCc1noc(CN/C=C/C(=O)O)n1
InChIInChI=1S/C7H9N3O3/c1-5-9-6(13-10-5)4-8-3-2-7(11)12/h2-3,8H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyDHZCHAFCQKDBKI-NSCUHMNNSA-N
MW183.17 g/mol
LogP0.07
Rot. Bonds4

About (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid

(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid (PubChem CID 103241473) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid
PubChem CID103241473
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid
SMILESCc1noc(CN/C=C/C(=O)O)n1
InChIInChI=1S/C7H9N3O3/c1-5-9-6(13-10-5)4-8-3-2-7(11)12/h2-3,8H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyDHZCHAFCQKDBKI-NSCUHMNNSA-N
XLogP0.07
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 61015104
4-[(3-Methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76927043
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241421
methyl (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoate
CID 103241462
methyl (E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoate
CID 106401636
(E)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]prop-2-enoic acid
CID 106401685
(E)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]prop-2-enoic acid
CID 106419594
(E)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]prop-2-enoic acid
CID 106419702
5-[(Prop-2-enylamino)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631780

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid (CID 103241473) is (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid is Cc1noc(CN/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid?
The InChIKey is DHZCHAFCQKDBKI-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-5-9-6(13-10-5)4-8-3-2-7(11)12/h2-3,8H,4H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid?
(E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid has a molecular weight of 183.17 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103241473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).