2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile

C20H13N3O5 — CID 158719602

IUPAC2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(=Cc1cc(O)ccc1O)C(=O)O.N#CC(C#N)=Cc1cccc(O)c1
InChIInChI=1S/C10H6N2O.C10H7NO4/c11-6-9(7-12)4-8-2-1-3-10(13)5-8;11-5-7(10(14)15)3-6-4-8(12)1-2-9(6)13/h1-5,13H;1-4,12-13H,(H,14,15)
InChIKeyIJTAKDOARWPNMS-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.91
Rot. Bonds3

About 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile

2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile (PubChem CID 158719602) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
PubChem CID158719602
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
SMILESN#CC(=Cc1cc(O)ccc1O)C(=O)O.N#CC(C#N)=Cc1cccc(O)c1
InChIInChI=1S/C10H6N2O.C10H7NO4/c11-6-9(7-12)4-8-2-1-3-10(13)5-8;11-5-7(10(14)15)3-6-4-8(12)1-2-9(6)13/h1-5,13H;1-4,12-13H,(H,14,15)
InChIKeyIJTAKDOARWPNMS-UHFFFAOYSA-N
XLogP2.91
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid
CID 158501700
2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile
CID 142661598
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
2-cyano-N-(4-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 2874931
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile (CID 158719602) is 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile is N#CC(=Cc1cc(O)ccc1O)C(=O)O.N#CC(C#N)=Cc1cccc(O)c1.
What is the InChIKey of 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile?
The InChIKey is IJTAKDOARWPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O.C10H7NO4/c11-6-9(7-12)4-8-2-1-3-10(13)5-8;11-5-7(10(14)15)3-6-4-8(12)1-2-9(6)13/h1-5,13H;1-4,12-13H,(H,14,15).
What are the key properties of 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile?
2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile has a molecular weight of 375.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 158719602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).