5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole

C14H10ClN5O3 — CID 9440015

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(OCc2nnnn2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C14H10ClN5O3/c15-12-8-11(20(21)22)6-7-13(12)23-9-14-16-17-18-19(14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyLMZCQLHMZVGPFT-UHFFFAOYSA-N
MW331.72 g/mol
LogP2.80
Rot. Bonds5

About 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole

5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole (PubChem CID 9440015) has the molecular formula C14H10ClN5O3 and a molecular weight of 331.72 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
PubChem CID9440015
Molecular FormulaC14H10ClN5O3
Molecular Weight331.72 g/mol
Exact Mass331.05
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(OCc2nnnn2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C14H10ClN5O3/c15-12-8-11(20(21)22)6-7-13(12)23-9-14-16-17-18-19(14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyLMZCQLHMZVGPFT-UHFFFAOYSA-N
XLogP2.80
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.80
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-(2,6-dimethylphenyl)tetrazole
CID 60558715
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
5-[(3,5-dichlorophenoxy)methyl]-1-phenyltetrazole
CID 24617612
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
CID 21233386
2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 7865977
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione
CID 4676161
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
CID 27143161
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388292
3-[(1-phenyltetrazol-5-yl)methoxy]aniline
CID 61035872

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole (CID 9440015) is 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole is O=[N+]([O-])c1ccc(OCc2nnnn2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole?
The InChIKey is LMZCQLHMZVGPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O3/c15-12-8-11(20(21)22)6-7-13(12)23-9-14-16-17-18-19(14)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole?
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole has a molecular weight of 331.72 g/mol, XLogP of 2.80, 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-phenyltetrazole is sourced from PubChem (CID 9440015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).