2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

C18H14ClN5O2 — CID 4825949

IUPAC2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14ClN5O2/c19-13-7-5-12(6-8-13)11-24-21-16(20-22-24)9-10-23-17(25)14-3-1-2-4-15(14)18(23)26/h1-8H,9-11H2
InChIKeyDMXDWCOKIMXIDQ-UHFFFAOYSA-N
MW367.80 g/mol
LogP2.21
Rot. Bonds5

About 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 4825949) has the molecular formula C18H14ClN5O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID4825949
Molecular FormulaC18H14ClN5O2
Molecular Weight367.80 g/mol
Exact Mass367.08
IUPAC Name2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14ClN5O2/c19-13-7-5-12(6-8-13)11-24-21-16(20-22-24)9-10-23-17(25)14-3-1-2-4-15(14)18(23)26/h1-8H,9-11H2
InChIKeyDMXDWCOKIMXIDQ-UHFFFAOYSA-N
XLogP2.21
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (CID 4825949) is 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nnn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is DMXDWCOKIMXIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2/c19-13-7-5-12(6-8-13)11-24-21-16(20-22-24)9-10-23-17(25)14-3-1-2-4-15(14)18(23)26/h1-8H,9-11H2.
What are the key properties of 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 367.80 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4825949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).