5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole

C15H12N6O5 — CID 121406219

IUPAC5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole
SMILESCOc1cccc(Cn2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C15H12N6O5/c1-26-14-4-2-3-10(5-14)9-19-17-15(16-18-19)11-6-12(20(22)23)8-13(7-11)21(24)25/h2-8H,9H2,1H3
InChIKeyKBKMMKAYZWIOCZ-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.21
Rot. Bonds6

About 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole

5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole (PubChem CID 121406219) has the molecular formula C15H12N6O5 and a molecular weight of 356.30 g/mol. Its IUPAC name is 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole
PubChem CID121406219
Molecular FormulaC15H12N6O5
Molecular Weight356.30 g/mol
Exact Mass356.09
IUPAC Name5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole
SMILESCOc1cccc(Cn2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C15H12N6O5/c1-26-14-4-2-3-10(5-14)9-19-17-15(16-18-19)11-6-12(20(22)23)8-13(7-11)21(24)25/h2-8H,9H2,1H3
InChIKeyKBKMMKAYZWIOCZ-UHFFFAOYSA-N
XLogP2.21
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
5-(3-methoxyphenyl)-2-(2H-tetrazol-5-ylmethyl)tetrazole
CID 861082
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 22206344
2-[2-(4-bromophenyl)sulfonylethyl]-5-(3-methoxyphenyl)tetrazole
CID 60592949
5-methoxy-1-[(3-nitrophenyl)methyl]indazole
CID 15429052
2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole
CID 47254678
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7713318

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole (CID 121406219) is 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole is COc1cccc(Cn2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole?
The InChIKey is KBKMMKAYZWIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O5/c1-26-14-4-2-3-10(5-14)9-19-17-15(16-18-19)11-6-12(20(22)23)8-13(7-11)21(24)25/h2-8H,9H2,1H3.
What are the key properties of 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole?
5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole has a molecular weight of 356.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 121406219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).