5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole

C14H9ClFN5O3 — CID 170434081

IUPAC5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
SMILESCOc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nn[nH]n2)cc1Cl
InChIInChI=1S/C14H9ClFN5O3/c1-24-12-3-2-7(4-10(12)15)13-9(14-17-19-20-18-14)5-8(21(22)23)6-11(13)16/h2-6H,1H3,(H,17,18,19,20)
InChIKeyNZEOCIOVVANPDN-UHFFFAOYSA-N
MW349.71 g/mol
LogP3.24
Rot. Bonds4

About 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole

5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole (PubChem CID 170434081) has the molecular formula C14H9ClFN5O3 and a molecular weight of 349.71 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
PubChem CID170434081
Molecular FormulaC14H9ClFN5O3
Molecular Weight349.71 g/mol
Exact Mass349.04
IUPAC Name5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
SMILESCOc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nn[nH]n2)cc1Cl
InChIInChI=1S/C14H9ClFN5O3/c1-24-12-3-2-7(4-10(12)15)13-9(14-17-19-20-18-14)5-8(21(22)23)6-11(13)16/h2-6H,1H3,(H,17,18,19,20)
InChIKeyNZEOCIOVVANPDN-UHFFFAOYSA-N
XLogP3.24
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.71
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
The IUPAC name of 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole (CID 170434081) is 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole is COc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nn[nH]n2)cc1Cl.
What is the InChIKey of 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
The InChIKey is NZEOCIOVVANPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN5O3/c1-24-12-3-2-7(4-10(12)15)13-9(14-17-19-20-18-14)5-8(21(22)23)6-11(13)16/h2-6H,1H3,(H,17,18,19,20).
What are the key properties of 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole?
5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole has a molecular weight of 349.71 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole is sourced from PubChem (CID 170434081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).