5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole

C15H12FN5O4 — CID 138696722

IUPAC5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
SMILESCOc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C15H12FN5O4/c1-24-12-4-3-8(5-13(12)25-2)14-10(15-17-19-20-18-15)6-9(21(22)23)7-11(14)16/h3-7H,1-2H3,(H,17,18,19,20)
InChIKeyKTCBKYUNNYHPOO-UHFFFAOYSA-N
MW345.29 g/mol
LogP2.60
Rot. Bonds5

About 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole

5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole (PubChem CID 138696722) has the molecular formula C15H12FN5O4 and a molecular weight of 345.29 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
PubChem CID138696722
Molecular FormulaC15H12FN5O4
Molecular Weight345.29 g/mol
Exact Mass345.09
IUPAC Name5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
SMILESCOc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nn[nH]n2)cc1OC
InChIInChI=1S/C15H12FN5O4/c1-24-12-4-3-8(5-13(12)25-2)14-10(15-17-19-20-18-15)6-9(21(22)23)7-11(14)16/h3-7H,1-2H3,(H,17,18,19,20)
InChIKeyKTCBKYUNNYHPOO-UHFFFAOYSA-N
XLogP2.60
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole (CID 138696722) is 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole is COc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nn[nH]n2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
The InChIKey is KTCBKYUNNYHPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O4/c1-24-12-4-3-8(5-13(12)25-2)14-10(15-17-19-20-18-15)6-9(21(22)23)7-11(14)16/h3-7H,1-2H3,(H,17,18,19,20).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole has a molecular weight of 345.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole is sourced from PubChem (CID 138696722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).