1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone

C10H9N5O4 — CID 86012997

IUPAC1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnnc1C(C)=O
InChIInChI=1S/C10H9N5O4/c1-6(16)10-11-12-13-14(10)8-5-7(15(17)18)3-4-9(8)19-2/h3-5H,1-2H3
InChIKeyRPLNOWLBTXCLDP-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.78
Rot. Bonds4

About 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone

1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone (PubChem CID 86012997) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone
PubChem CID86012997
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1-n1nnnc1C(C)=O
InChIInChI=1S/C10H9N5O4/c1-6(16)10-11-12-13-14(10)8-5-7(15(17)18)3-4-9(8)19-2/h3-5H,1-2H3
InChIKeyRPLNOWLBTXCLDP-UHFFFAOYSA-N
XLogP0.78
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone?
The IUPAC name of 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone (CID 86012997) is 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone is COc1ccc([N+](=O)[O-])cc1-n1nnnc1C(C)=O.
What is the InChIKey of 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone?
The InChIKey is RPLNOWLBTXCLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-6(16)10-11-12-13-14(10)8-5-7(15(17)18)3-4-9(8)19-2/h3-5H,1-2H3.
What are the key properties of 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone?
1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone has a molecular weight of 263.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]ethanone is sourced from PubChem (CID 86012997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).