[methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium

C6H11N2O4+ — CID 169303360

IUPAC[methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium
SMILESC/C(O)=C(C(/O)=C/O)\N(C)[NH+]=O
InChIInChI=1S/C6H10N2O4/c1-4(10)6(5(11)3-9)8(2)7-12/h3,9-11H,1-2H3/p+1/b5-3-,6-4+
InChIKeyHSPVOLXSZQMWRW-CIIODKQPSA-O
MW175.16 g/mol
LogP-0.57
Rot. Bonds3

About [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium

[methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium (PubChem CID 169303360) has the molecular formula C6H11N2O4+ and a molecular weight of 175.16 g/mol. Its IUPAC name is [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium.

Molecular Properties

Compound Name[methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium
PubChem CID169303360
Molecular FormulaC6H11N2O4+
Molecular Weight175.16 g/mol
Exact Mass175.07
IUPAC Name[methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium
SMILESC/C(O)=C(C(/O)=C/O)\N(C)[NH+]=O
InChIInChI=1S/C6H10N2O4/c1-4(10)6(5(11)3-9)8(2)7-12/h3,9-11H,1-2H3/p+1/b5-3-,6-4+
InChIKeyHSPVOLXSZQMWRW-CIIODKQPSA-O
XLogP-0.57
TPSA94.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide
CID 170600404
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
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(1Z)-2,3-dimethylbuta-1,3-dien-1-ol
CID 143116210
2-bromoprop-1-en-1-ol
CID 71347780
prop-1-ene-1,2-diol;hydrate
CID 175907198
(E)-2-[hydroxy(methyl)amino]prop-1-en-1-ol
CID 163490166
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 167577221
acetic acid;formic acid;hydrogen peroxide
CID 172718921
N-(hydroxy-dimethyl-oxo-λ6-sulfanyl)-N-methylmethanamine
CID 20693480
acetic acid;formic acid;hydrate
CID 158162755
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
(E)-3-acetamido-N,N-dimethylprop-2-enamide
CID 131238300

Frequently Asked Questions

What is the IUPAC name of [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium?
The IUPAC name of [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium (CID 169303360) is [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium.
What is the SMILES notation for [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium?
The canonical SMILES for [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium is C/C(O)=C(C(/O)=C/O)\N(C)[NH+]=O.
What is the InChIKey of [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium?
The InChIKey is HSPVOLXSZQMWRW-CIIODKQPSA-O. The full InChI is InChI=1S/C6H10N2O4/c1-4(10)6(5(11)3-9)8(2)7-12/h3,9-11H,1-2H3/p+1/b5-3-,6-4+.
What are the key properties of [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium?
[methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium has a molecular weight of 175.16 g/mol, XLogP of -0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium is sourced from PubChem (CID 169303360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).