1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole

C14H8Cl2N6O5 — CID 90683211

IUPAC1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole
SMILESO=[N+]([O-])c1cc(COc2nnnn2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N6O5/c15-12-2-1-9(6-13(12)16)20-14(17-18-19-20)27-7-8-3-10(21(23)24)5-11(4-8)22(25)26/h1-6H,7H2
InChIKeyCMFLBQGIBWJXHH-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.36
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole

1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole (PubChem CID 90683211) has the molecular formula C14H8Cl2N6O5 and a molecular weight of 411.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole
PubChem CID90683211
Molecular FormulaC14H8Cl2N6O5
Molecular Weight411.16 g/mol
Exact Mass409.99
IUPAC Name1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole
SMILESO=[N+]([O-])c1cc(COc2nnnn2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N6O5/c15-12-2-1-9(6-13(12)16)20-14(17-18-19-20)27-7-8-3-10(21(23)24)5-11(4-8)22(25)26/h1-6H,7H2
InChIKeyCMFLBQGIBWJXHH-UHFFFAOYSA-N
XLogP3.36
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole (CID 90683211) is 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole is O=[N+]([O-])c1cc(COc2nnnn2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
The InChIKey is CMFLBQGIBWJXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N6O5/c15-12-2-1-9(6-13(12)16)20-14(17-18-19-20)27-7-8-3-10(21(23)24)5-11(4-8)22(25)26/h1-6H,7H2.
What are the key properties of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole?
1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole has a molecular weight of 411.16 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methoxy]tetrazole is sourced from PubChem (CID 90683211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).