N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate

C9H12N2O4 — CID 139076968

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
SMILESCC(=O)N/N=C/c1ccc(O)c(O)c1.O
InChIInChI=1S/C9H10N2O3.H2O/c1-6(12)11-10-5-7-2-3-8(13)9(14)4-7;/h2-5,13-14H,1H3,(H,11,12);1H2/b10-5+;
InChIKeyBJBGXJCREPCHBT-OAZHBLANSA-N
MW212.21 g/mol
LogP-0.26
Rot. Bonds2

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate (PubChem CID 139076968) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
PubChem CID139076968
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
SMILESCC(=O)N/N=C/c1ccc(O)c(O)c1.O
InChIInChI=1S/C9H10N2O3.H2O/c1-6(12)11-10-5-7-2-3-8(13)9(14)4-7;/h2-5,13-14H,1H3,(H,11,12);1H2/b10-5+;
InChIKeyBJBGXJCREPCHBT-OAZHBLANSA-N
XLogP-0.26
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxyacetamide
CID 135435759
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide
CID 5021089
4-[(E)-(methylhydrazinylidene)methyl]benzene-1,2-diol
CID 136786728
N-[(3,4-dihydroxyphenyl)methylideneamino]hexanamide
CID 2317832
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
CID 166950262
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376
N-[(4-aminophenyl)methylideneamino]acetamide
CID 123694049
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136664184
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
CID 137045313
2-amino-1-[(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 162326957

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate (CID 139076968) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate is CC(=O)N/N=C/c1ccc(O)c(O)c1.O.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate?
The InChIKey is BJBGXJCREPCHBT-OAZHBLANSA-N. The full InChI is InChI=1S/C9H10N2O3.H2O/c1-6(12)11-10-5-7-2-3-8(13)9(14)4-7;/h2-5,13-14H,1H3,(H,11,12);1H2/b10-5+;.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate has a molecular weight of 212.21 g/mol, XLogP of -0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate is sourced from PubChem (CID 139076968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).