[(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium

C12H15N2O2+ — CID 156650190

IUPAC[(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium
SMILES[H]/N=C(\C=C(\C)[NH2+]C)c1cccc(C=O)c1O
InChIInChI=1S/C12H14N2O2/c1-8(14-2)6-11(13)10-5-3-4-9(7-15)12(10)16/h3-7,13-14,16H,1-2H3/p+1/b8-6-,13-11+
InChIKeyMFLZQKTXMVADQA-OWEOKAMTSA-O
MW219.26 g/mol
LogP0.67
Rot. Bonds4

About [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium

[(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium (PubChem CID 156650190) has the molecular formula C12H15N2O2+ and a molecular weight of 219.26 g/mol. Its IUPAC name is [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium.

Molecular Properties

Compound Name[(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium
PubChem CID156650190
Molecular FormulaC12H15N2O2+
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name[(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium
SMILES[H]/N=C(\C=C(\C)[NH2+]C)c1cccc(C=O)c1O
InChIInChI=1S/C12H14N2O2/c1-8(14-2)6-11(13)10-5-3-4-9(7-15)12(10)16/h3-7,13-14,16H,1-2H3/p+1/b8-6-,13-11+
InChIKeyMFLZQKTXMVADQA-OWEOKAMTSA-O
XLogP0.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-hydroxybenzaldehyde
CID 10975813
2,3-dihydroxybenzaldehyde
CID 159243971
2-hydroxy-3-methoxybenzaldehyde
CID 8991
2-hydroxy-3-methoxybenzaldehyde;methane
CID 165075137
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387
2-formyl-N,N-dimethylbenzenecarboximidamide
CID 57076481
ethene;2-hydroxy-3-methoxybenzaldehyde
CID 175162627
3-acetyl-2-methoxybenzaldehyde
CID 148697874
2-(2-iminopropoxy)-3-methoxybenzaldehyde
CID 134433830
2-hydroxy-3-(4-methylphenyl)benzaldehyde
CID 22507827
3-[amino(methyl)amino]-2-hydroxybenzaldehyde
CID 143076774
8-acetylnaphthalene-1-carbaldehyde
CID 14613312

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium?
The IUPAC name of [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium (CID 156650190) is [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium.
What is the SMILES notation for [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium?
The canonical SMILES for [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium is [H]/N=C(\C=C(\C)[NH2+]C)c1cccc(C=O)c1O.
What is the InChIKey of [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium?
The InChIKey is MFLZQKTXMVADQA-OWEOKAMTSA-O. The full InChI is InChI=1S/C12H14N2O2/c1-8(14-2)6-11(13)10-5-3-4-9(7-15)12(10)16/h3-7,13-14,16H,1-2H3/p+1/b8-6-,13-11+.
What are the key properties of [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium?
[(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium has a molecular weight of 219.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(3-formyl-2-hydroxyphenyl)-4-iminobut-2-en-2-yl]-methylazanium is sourced from PubChem (CID 156650190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).