(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one

C10H12N2O3 — CID 156713473

IUPAC(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(N)=C\O)c(N)c1
InChIInChI=1S/C10H12N2O3/c1-15-6-2-3-7(8(11)4-6)10(14)9(12)5-13/h2-5,13H,11-12H2,1H3/b9-5+
InChIKeyLNQKPAFWUJARJV-WEVVVXLNSA-N
MW208.22 g/mol
LogP0.82
Rot. Bonds3

About (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one

(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one (PubChem CID 156713473) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one
PubChem CID156713473
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(N)=C\O)c(N)c1
InChIInChI=1S/C10H12N2O3/c1-15-6-2-3-7(8(11)4-6)10(14)9(12)5-13/h2-5,13H,11-12H2,1H3/b9-5+
InChIKeyLNQKPAFWUJARJV-WEVVVXLNSA-N
XLogP0.82
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-hydroxy-4-methoxybenzamide
CID 115413301
2-amino-1-(2-amino-4-methoxyphenyl)ethanone
CID 105438694
1-(2-amino-4-methoxyphenyl)-2,2-dichloroethanone
CID 45117929
[(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea
CID 176918136
2-amino-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 83385991
2-amino-4-methoxy-N-propan-2-ylbenzamide
CID 14274445
2-[(Z)-1-aminoprop-1-en-2-yl]-5-methoxyaniline;ethane
CID 163274592
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
2-amino-5-methoxybenzamide;ethane
CID 142071126
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methoxybenzamide
CID 107218626
2-amino-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 82721345
2-(2-amino-4-methoxyphenyl)-2-iminoacetic acid
CID 178117421

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one (CID 156713473) is (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one is COc1ccc(C(=O)/C(N)=C\O)c(N)c1.
What is the InChIKey of (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one?
The InChIKey is LNQKPAFWUJARJV-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-15-6-2-3-7(8(11)4-6)10(14)9(12)5-13/h2-5,13H,11-12H2,1H3/b9-5+.
What are the key properties of (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one?
(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one has a molecular weight of 208.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 156713473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).