2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole

C14H10ClN5O2 — CID 2730583

IUPAC2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C14H10ClN5O2/c15-12-6-4-10(5-7-12)9-19-17-14(16-18-19)11-2-1-3-13(8-11)20(21)22/h1-8H,9H2
InChIKeyLEEGTDVOJKYKHW-UHFFFAOYSA-N
MW315.72 g/mol
LogP2.95
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole

2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole (PubChem CID 2730583) has the molecular formula C14H10ClN5O2 and a molecular weight of 315.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole
PubChem CID2730583
Molecular FormulaC14H10ClN5O2
Molecular Weight315.72 g/mol
Exact Mass315.05
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C14H10ClN5O2/c15-12-6-4-10(5-7-12)9-19-17-14(16-18-19)11-2-1-3-13(8-11)20(21)22/h1-8H,9H2
InChIKeyLEEGTDVOJKYKHW-UHFFFAOYSA-N
XLogP2.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole (CID 2730583) is 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole is O=[N+]([O-])c1cccc(-c2nnn(Cc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole?
The InChIKey is LEEGTDVOJKYKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O2/c15-12-6-4-10(5-7-12)9-19-17-14(16-18-19)11-2-1-3-13(8-11)20(21)22/h1-8H,9H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole?
2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole has a molecular weight of 315.72 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(3-nitrophenyl)tetrazole is sourced from PubChem (CID 2730583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).