4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid

C10H9N5O5 — CID 91253395

IUPAC4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid
SMILESCn1nnn(Cc2ccc(C(=O)O)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C10H9N5O5/c1-13-10(18)14(12-11-13)5-6-2-3-7(9(16)17)8(4-6)15(19)20/h2-4H,5H2,1H3,(H,16,17)
InChIKeyBUVIMIPQHCCLNV-UHFFFAOYSA-N
MW279.21 g/mol
LogP-0.37
Rot. Bonds4

About 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid

4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid (PubChem CID 91253395) has the molecular formula C10H9N5O5 and a molecular weight of 279.21 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid
PubChem CID91253395
Molecular FormulaC10H9N5O5
Molecular Weight279.21 g/mol
Exact Mass279.06
IUPAC Name4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid
SMILESCn1nnn(Cc2ccc(C(=O)O)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C10H9N5O5/c1-13-10(18)14(12-11-13)5-6-2-3-7(9(16)17)8(4-6)15(19)20/h2-4H,5H2,1H3,(H,16,17)
InChIKeyBUVIMIPQHCCLNV-UHFFFAOYSA-N
XLogP-0.37
TPSA133.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
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 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid (CID 91253395) is 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid is Cn1nnn(Cc2ccc(C(=O)O)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid?
The InChIKey is BUVIMIPQHCCLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O5/c1-13-10(18)14(12-11-13)5-6-2-3-7(9(16)17)8(4-6)15(19)20/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid?
4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid has a molecular weight of 279.21 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxotetrazol-1-yl)methyl]-2-nitrobenzoic acid is sourced from PubChem (CID 91253395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).