2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione

C16H11N5O2 — CID 137333040

IUPAC2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C16H11N5O2/c22-15-12-6-1-2-7-13(12)16(23)21(15)9-10-4-3-5-11(8-10)14-17-19-20-18-14/h1-8H,9H2,(H,17,18,19,20)
InChIKeyPWCUNBBRJUDGEQ-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.66
Rot. Bonds3

About 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione

2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 137333040) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione
PubChem CID137333040
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C16H11N5O2/c22-15-12-6-1-2-7-13(12)16(23)21(15)9-10-4-3-5-11(8-10)14-17-19-20-18-14/h1-8H,9H2,(H,17,18,19,20)
InChIKeyPWCUNBBRJUDGEQ-UHFFFAOYSA-N
XLogP1.66
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-fluorophenyl)phenyl]methyl]isoindole-1,3-dione
CID 174552693
5-[3-[(2-methylphenyl)methyl]phenyl]-2H-tetrazole
CID 91017047
2-[[3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 67138981
2-phenyl-N-[3-(2H-tetrazol-5-yl)phenyl]ethanesulfonamide
CID 110720322
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetamide
CID 71935665
5-(3-methylphenyl)-2H-tetrazole;bis(5-(4-methylphenyl)-2H-tetrazole)
CID 157257840
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-phenylphenyl)benzamide
CID 51548115
1-[[3-(4-methylphenyl)phenyl]methyl]-5-(2H-tetrazol-5-yl)indole;1-[[4-(4-methylphenyl)phenyl]methyl]-5-(2H-tetrazol-5-yl)indole;1-[(3-phenylphenyl)methyl]-5-(2H-tetrazol-5-yl)indole;4-[3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]phenyl]benzoic acid;4-[4-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]phenyl]benzoic acid
CID 159781208
5-[3-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylmethyl]phenyl]-2H-tetrazole
CID 161391140
9-[(3-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)carbazole
CID 57457101

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione (CID 137333040) is 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is PWCUNBBRJUDGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c22-15-12-6-1-2-7-13(12)16(23)21(15)9-10-4-3-5-11(8-10)14-17-19-20-18-14/h1-8H,9H2,(H,17,18,19,20).
What are the key properties of 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione?
2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 305.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 137333040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).