4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid

C10H9N5O4 — CID 60827696

IUPAC4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid
SMILESCCc1nnnn1-c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c1-2-9-11-12-13-14(9)7-4-3-6(10(16)17)5-8(7)15(18)19/h3-5H,2H2,1H3,(H,16,17)
InChIKeyNYLQPRAIEPKQBK-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.83
Rot. Bonds4

About 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid

4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid (PubChem CID 60827696) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid
PubChem CID60827696
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid
SMILESCCc1nnnn1-c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c1-2-9-11-12-13-14(9)7-4-3-6(10(16)17)5-8(7)15(18)19/h3-5H,2H2,1H3,(H,16,17)
InChIKeyNYLQPRAIEPKQBK-UHFFFAOYSA-N
XLogP0.83
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid (CID 60827696) is 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid is CCc1nnnn1-c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid?
The InChIKey is NYLQPRAIEPKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-2-9-11-12-13-14(9)7-4-3-6(10(16)17)5-8(7)15(18)19/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid?
4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid has a molecular weight of 263.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 60827696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).