5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole

C16H14ClN5O3 — CID 60558715

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H14ClN5O3/c1-10-4-3-5-11(2)16(10)21-15(18-19-20-21)9-25-14-7-6-12(22(23)24)8-13(14)17/h3-8H,9H2,1-2H3
InChIKeyCSNNGHSZNLXERZ-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.42
Rot. Bonds5

About 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole

5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole (PubChem CID 60558715) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole
PubChem CID60558715
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H14ClN5O3/c1-10-4-3-5-11(2)16(10)21-15(18-19-20-21)9-25-14-7-6-12(22(23)24)8-13(14)17/h3-8H,9H2,1-2H3
InChIKeyCSNNGHSZNLXERZ-UHFFFAOYSA-N
XLogP3.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.42
H-Bond Donors ≤ 50
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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Related Compounds

5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole
CID 60558969
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
6-[(2-chloro-4-nitrophenoxy)methyl]-N-ethylpyridin-2-amine
CID 79233930
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
CID 27143161
3-chloro-6-[(2-methyl-4-nitrophenoxy)methyl]pyridazine
CID 104514293
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
[1-(2,6-dimethylphenyl)tetrazol-5-yl]methanamine
CID 62736812
5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558193

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole (CID 60558715) is 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole is Cc1cccc(C)c1-n1nnnc1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole?
The InChIKey is CSNNGHSZNLXERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-10-4-3-5-11(2)16(10)21-15(18-19-20-21)9-25-14-7-6-12(22(23)24)8-13(14)17/h3-8H,9H2,1-2H3.
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole?
5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole has a molecular weight of 359.77 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole is sourced from PubChem (CID 60558715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).