benzene;terephthalaldehyde

C14H12O2 — CID 163498156

IUPACbenzene;terephthalaldehyde
SMILESO=Cc1ccc(C=O)cc1.c1ccccc1
InChIInChI=1S/C8H6O2.C6H6/c9-5-7-1-2-8(6-10)4-3-7;1-2-4-6-5-3-1/h1-6H;1-6H
InChIKeyCSLOCCWAGUHPQD-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.00
Rot. Bonds2

About benzene;terephthalaldehyde

benzene;terephthalaldehyde (PubChem CID 163498156) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is benzene;terephthalaldehyde.

Molecular Properties

Compound Namebenzene;terephthalaldehyde
PubChem CID163498156
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Namebenzene;terephthalaldehyde
SMILESO=Cc1ccc(C=O)cc1.c1ccccc1
InChIInChI=1S/C8H6O2.C6H6/c9-5-7-1-2-8(6-10)4-3-7;1-2-4-6-5-3-1/h1-6H;1-6H
InChIKeyCSLOCCWAGUHPQD-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;terephthalaldehyde?
The IUPAC name of benzene;terephthalaldehyde (CID 163498156) is benzene;terephthalaldehyde.
What is the SMILES notation for benzene;terephthalaldehyde?
The canonical SMILES for benzene;terephthalaldehyde is O=Cc1ccc(C=O)cc1.c1ccccc1.
What is the InChIKey of benzene;terephthalaldehyde?
The InChIKey is CSLOCCWAGUHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C6H6/c9-5-7-1-2-8(6-10)4-3-7;1-2-4-6-5-3-1/h1-6H;1-6H.
What are the key properties of benzene;terephthalaldehyde?
benzene;terephthalaldehyde has a molecular weight of 212.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;terephthalaldehyde is sourced from PubChem (CID 163498156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).