4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one

C10H11BrN4O — CID 163538202

IUPAC4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one
SMILESCCc1cccc(-n2nn[nH]c2=O)c1CBr
InChIInChI=1S/C10H11BrN4O/c1-2-7-4-3-5-9(8(7)6-11)15-10(16)12-13-14-15/h3-5H,2,6H2,1H3,(H,12,14,16)
InChIKeyDYUZHBSJSKVVAW-UHFFFAOYSA-N
MW283.13 g/mol
LogP1.41
Rot. Bonds3

About 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one

4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one (PubChem CID 163538202) has the molecular formula C10H11BrN4O and a molecular weight of 283.13 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one
PubChem CID163538202
Molecular FormulaC10H11BrN4O
Molecular Weight283.13 g/mol
Exact Mass282.01
IUPAC Name4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one
SMILESCCc1cccc(-n2nn[nH]c2=O)c1CBr
InChIInChI=1S/C10H11BrN4O/c1-2-7-4-3-5-9(8(7)6-11)15-10(16)12-13-14-15/h3-5H,2,6H2,1H3,(H,12,14,16)
InChIKeyDYUZHBSJSKVVAW-UHFFFAOYSA-N
XLogP1.41
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one (CID 163538202) is 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one is CCc1cccc(-n2nn[nH]c2=O)c1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one?
The InChIKey is DYUZHBSJSKVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O/c1-2-7-4-3-5-9(8(7)6-11)15-10(16)12-13-14-15/h3-5H,2,6H2,1H3,(H,12,14,16).
What are the key properties of 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one?
4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one has a molecular weight of 283.13 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-ethylphenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 163538202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).