(Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde

C11H8N2O3 — CID 175422336

IUPAC(Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde
SMILESN#C/C=C\C#N.O=Cc1cccc(O)c1O
InChIInChI=1S/C7H6O3.C4H2N2/c8-4-5-2-1-3-6(9)7(5)10;5-3-1-2-4-6/h1-4,9-10H;1-2H/b;2-1-
InChIKeyJYGKSFXEBBYXQS-BTJKTKAUSA-N
MW216.20 g/mol
LogP1.50
Rot. Bonds1

About (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde

(Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde (PubChem CID 175422336) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde.

Molecular Properties

Compound Name(Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde
PubChem CID175422336
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name(Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde
SMILESN#C/C=C\C#N.O=Cc1cccc(O)c1O
InChIInChI=1S/C7H6O3.C4H2N2/c8-4-5-2-1-3-6(9)7(5)10;5-3-1-2-4-6/h1-4,9-10H;1-2H/b;2-1-
InChIKeyJYGKSFXEBBYXQS-BTJKTKAUSA-N
XLogP1.50
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybenzaldehyde
CID 159243971
2,3-dihydroxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 160982415
2-[(2,3-dihydroxyphenyl)methylidene]propanedinitrile
CID 23057144
CID 158421076
CID 158421076
3-(2-chloro-6-formylphenyl)prop-2-enenitrile
CID 169483362
3-(2-fluoro-6-formylphenyl)prop-2-enenitrile
CID 169483366
2-hydroxybenzaldehyde;nickel(2+)
CID 18320961
2-fluoro-3-hydroxybenzaldehyde
CID 587789
3-acetyl-2-hydroxybenzaldehyde
CID 10975813
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
ethene;2-hydroxybenzaldehyde
CID 23043417
sodium;hydride;2-hydroxybenzaldehyde
CID 173406661

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde?
The IUPAC name of (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde (CID 175422336) is (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde.
What is the SMILES notation for (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde?
The canonical SMILES for (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde is N#C/C=C\C#N.O=Cc1cccc(O)c1O.
What is the InChIKey of (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde?
The InChIKey is JYGKSFXEBBYXQS-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H6O3.C4H2N2/c8-4-5-2-1-3-6(9)7(5)10;5-3-1-2-4-6/h1-4,9-10H;1-2H/b;2-1-.
What are the key properties of (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde?
(Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde has a molecular weight of 216.20 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedinitrile;2,3-dihydroxybenzaldehyde is sourced from PubChem (CID 175422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).