(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal

C9H9NO2 — CID 11286642

IUPAC(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal
SMILESNc1ccc(/C=C/C=O)cc1O
InChIInChI=1S/C9H9NO2/c10-8-4-3-7(2-1-5-11)6-9(8)12/h1-6,12H,10H2/b2-1+
InChIKeyKTDSXFFZEIQZSL-OWOJBTEDSA-N
MW163.18 g/mol
LogP1.19
Rot. Bonds2

About (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal

(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal (PubChem CID 11286642) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal
PubChem CID11286642
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal
SMILESNc1ccc(/C=C/C=O)cc1O
InChIInChI=1S/C9H9NO2/c10-8-4-3-7(2-1-5-11)6-9(8)12/h1-6,12H,10H2/b2-1+
InChIKeyKTDSXFFZEIQZSL-OWOJBTEDSA-N
XLogP1.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(E)-2-(4-amino-3-hydroxyphenyl)ethenyl]phenol
CID 19933281
2-hydroxy-4-(3-oxoprop-1-enyl)benzaldehyde
CID 169458960
(E)-3-(3-amino-4-chlorophenyl)prop-2-enal
CID 143649201
3-(3-amino-4-chlorophenyl)prop-2-enal
CID 86023938
2-hydroxy-4-(3-oxoprop-1-enyl)benzoic acid
CID 169459350
2-amino-5-(3-hydroxyprop-1-enyl)phenol
CID 169453102
(Z)-3-(4-hydroxyphenyl)prop-2-enal
CID 57400876
3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal
CID 162213791
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
3-(3-amino-4-nitrophenyl)prop-2-enal
CID 169459378
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
CID 170500638

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal (CID 11286642) is (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal is Nc1ccc(/C=C/C=O)cc1O.
What is the InChIKey of (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal?
The InChIKey is KTDSXFFZEIQZSL-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H9NO2/c10-8-4-3-7(2-1-5-11)6-9(8)12/h1-6,12H,10H2/b2-1+.
What are the key properties of (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal?
(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal has a molecular weight of 163.18 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal is sourced from PubChem (CID 11286642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).