2-[(3,4-dihydroxyphenyl)methylidene]propanediamide

C10H10N2O4 — CID 3422644

IUPAC2-[(3,4-dihydroxyphenyl)methylidene]propanediamide
SMILESNC(=O)C(=Cc1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H10N2O4/c11-9(15)6(10(12)16)3-5-1-2-7(13)8(14)4-5/h1-4,13-14H,(H2,11,15)(H2,12,16)
InChIKeyFPPRLDMIVZBERU-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.55
Rot. Bonds3

About 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide

2-[(3,4-dihydroxyphenyl)methylidene]propanediamide (PubChem CID 3422644) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylidene]propanediamide
PubChem CID3422644
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2-[(3,4-dihydroxyphenyl)methylidene]propanediamide
SMILESNC(=O)C(=Cc1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H10N2O4/c11-9(15)6(10(12)16)3-5-1-2-7(13)8(14)4-5/h1-4,13-14H,(H2,11,15)(H2,12,16)
InChIKeyFPPRLDMIVZBERU-UHFFFAOYSA-N
XLogP-0.55
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 78319178
2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 78137091
(Z)-2-[(4-chlorophenyl)sulfamoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 68943332
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 68946157
methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate
CID 54517495
(Z)-2-[(4-chlorophenyl)methylsulfinyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 68945570
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide
CID 2377632
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide
CID 68946939
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 158431021

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide (CID 3422644) is 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide is NC(=O)C(=Cc1ccc(O)c(O)c1)C(N)=O.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide?
The InChIKey is FPPRLDMIVZBERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c11-9(15)6(10(12)16)3-5-1-2-7(13)8(14)4-5/h1-4,13-14H,(H2,11,15)(H2,12,16).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide?
2-[(3,4-dihydroxyphenyl)methylidene]propanediamide has a molecular weight of 222.20 g/mol, XLogP of -0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylidene]propanediamide is sourced from PubChem (CID 3422644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).