(4-amino-2-methoxy-4-oxobut-2-enylidene)azanium

C5H9N2O2+ — CID 163489386

IUPAC(4-amino-2-methoxy-4-oxobut-2-enylidene)azanium
SMILESCOC(C=[NH2+])=CC(N)=O
InChIInChI=1S/C5H8N2O2/c1-9-4(3-6)2-5(7)8/h2-3,6H,1H3,(H2,7,8)/p+1
InChIKeyCLGYPLNHOQLHKC-UHFFFAOYSA-O
MW129.14 g/mol
LogP-2.17
Rot. Bonds3

About (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium

(4-amino-2-methoxy-4-oxobut-2-enylidene)azanium (PubChem CID 163489386) has the molecular formula C5H9N2O2+ and a molecular weight of 129.14 g/mol. Its IUPAC name is (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium.

Molecular Properties

Compound Name(4-amino-2-methoxy-4-oxobut-2-enylidene)azanium
PubChem CID163489386
Molecular FormulaC5H9N2O2+
Molecular Weight129.14 g/mol
Exact Mass129.07
IUPAC Name(4-amino-2-methoxy-4-oxobut-2-enylidene)azanium
SMILESCOC(C=[NH2+])=CC(N)=O
InChIInChI=1S/C5H8N2O2/c1-9-4(3-6)2-5(7)8/h2-3,6H,1H3,(H2,7,8)/p+1
InChIKeyCLGYPLNHOQLHKC-UHFFFAOYSA-O
XLogP-2.17
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.14
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
ethane;(Z)-4-methoxy-3-(methylamino)but-2-enamide
CID 178170562
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
(E)-4-hydroxy-2-methoxybut-2-enal
CID 169489124
4-methoxyhexa-3,5-dien-2-one
CID 71435103
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
ethoxyethane;methyl carbamate
CID 18755981
methyl (E)-2-aminobut-2-enoate
CID 19894054
3-amino-4,4-dimethylpent-2-enamide
CID 143267378
[amino(methoxy)methylidene]azanium
CID 12946830
(E)-3-amino-3-chloroprop-2-enamide
CID 88583190

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium?
The IUPAC name of (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium (CID 163489386) is (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium.
What is the SMILES notation for (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium?
The canonical SMILES for (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium is COC(C=[NH2+])=CC(N)=O.
What is the InChIKey of (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium?
The InChIKey is CLGYPLNHOQLHKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2O2/c1-9-4(3-6)2-5(7)8/h2-3,6H,1H3,(H2,7,8)/p+1.
What are the key properties of (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium?
(4-amino-2-methoxy-4-oxobut-2-enylidene)azanium has a molecular weight of 129.14 g/mol, XLogP of -2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methoxy-4-oxobut-2-enylidene)azanium is sourced from PubChem (CID 163489386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).