benzaldehyde;3,4-dihydroxybenzaldehyde

C14H12O4 — CID 160880582

IUPACbenzaldehyde;3,4-dihydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(O)c1.O=Cc1ccccc1
InChIInChI=1S/C7H6O3.C7H6O/c8-4-5-1-2-6(9)7(10)3-5;8-6-7-4-2-1-3-5-7/h1-4,9-10H;1-6H
InChIKeySMZBAGIGROSRJH-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.41
Rot. Bonds2

About benzaldehyde;3,4-dihydroxybenzaldehyde

benzaldehyde;3,4-dihydroxybenzaldehyde (PubChem CID 160880582) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is benzaldehyde;3,4-dihydroxybenzaldehyde.

Molecular Properties

Compound Namebenzaldehyde;3,4-dihydroxybenzaldehyde
PubChem CID160880582
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namebenzaldehyde;3,4-dihydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(O)c1.O=Cc1ccccc1
InChIInChI=1S/C7H6O3.C7H6O/c8-4-5-1-2-6(9)7(10)3-5;8-6-7-4-2-1-3-5-7/h1-4,9-10H;1-6H
InChIKeySMZBAGIGROSRJH-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3,4-dihydroxybenzaldehyde;N-methyl-1-phenylmethanamine
CID 175403126
3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 158431021
3-hydroxy-4-phenylbenzaldehyde
CID 23143847
actinium;3,4-dihydroxybenzaldehyde;4-ethenylbenzene-1,2-diol
CID 160848068
2,3-dihydroxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 160982415
4-(4-formyl-2-hydroxyphenyl)-3-hydroxybenzaldehyde
CID 176967469
benzaldehyde;hydrate
CID 86741597
benzene;terephthalaldehyde
CID 163498156
diaziridine-1,3,3-triamine;3,4-dihydroxybenzaldehyde
CID 174188033
benzaldehyde;carbonic acid;hydrate
CID 173060917
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;ethane
CID 54495732

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;3,4-dihydroxybenzaldehyde?
The IUPAC name of benzaldehyde;3,4-dihydroxybenzaldehyde (CID 160880582) is benzaldehyde;3,4-dihydroxybenzaldehyde.
What is the SMILES notation for benzaldehyde;3,4-dihydroxybenzaldehyde?
The canonical SMILES for benzaldehyde;3,4-dihydroxybenzaldehyde is O=Cc1ccc(O)c(O)c1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;3,4-dihydroxybenzaldehyde?
The InChIKey is SMZBAGIGROSRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C7H6O/c8-4-5-1-2-6(9)7(10)3-5;8-6-7-4-2-1-3-5-7/h1-4,9-10H;1-6H.
What are the key properties of benzaldehyde;3,4-dihydroxybenzaldehyde?
benzaldehyde;3,4-dihydroxybenzaldehyde has a molecular weight of 244.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;3,4-dihydroxybenzaldehyde is sourced from PubChem (CID 160880582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).