5-(3-nitrophenyl)-2-propan-2-yltetrazole

C10H11N5O2 — CID 2730591

IUPAC5-(3-nitrophenyl)-2-propan-2-yltetrazole
SMILESCC(C)n1nnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H11N5O2/c1-7(2)14-12-10(11-13-14)8-4-3-5-9(6-8)15(16)17/h3-7H,1-2H3
InChIKeyDKIRHMWYJOROFI-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.83
Rot. Bonds3

About 5-(3-nitrophenyl)-2-propan-2-yltetrazole

5-(3-nitrophenyl)-2-propan-2-yltetrazole (PubChem CID 2730591) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-2-propan-2-yltetrazole.

Molecular Properties

Compound Name5-(3-nitrophenyl)-2-propan-2-yltetrazole
PubChem CID2730591
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name5-(3-nitrophenyl)-2-propan-2-yltetrazole
SMILESCC(C)n1nnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H11N5O2/c1-7(2)14-12-10(11-13-14)8-4-3-5-9(6-8)15(16)17/h3-7H,1-2H3
InChIKeyDKIRHMWYJOROFI-UHFFFAOYSA-N
XLogP1.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.83
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 5-(3-nitrophenyl)-2-propan-2-yltetrazole?
The IUPAC name of 5-(3-nitrophenyl)-2-propan-2-yltetrazole (CID 2730591) is 5-(3-nitrophenyl)-2-propan-2-yltetrazole.
What is the SMILES notation for 5-(3-nitrophenyl)-2-propan-2-yltetrazole?
The canonical SMILES for 5-(3-nitrophenyl)-2-propan-2-yltetrazole is CC(C)n1nnc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-(3-nitrophenyl)-2-propan-2-yltetrazole?
The InChIKey is DKIRHMWYJOROFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-7(2)14-12-10(11-13-14)8-4-3-5-9(6-8)15(16)17/h3-7H,1-2H3.
What are the key properties of 5-(3-nitrophenyl)-2-propan-2-yltetrazole?
5-(3-nitrophenyl)-2-propan-2-yltetrazole has a molecular weight of 233.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-2-propan-2-yltetrazole is sourced from PubChem (CID 2730591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).