2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid

C11H11N5O4 — CID 4713492

IUPAC2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H11N5O4/c1-2-9(11(17)18)15-13-10(12-14-15)7-3-5-8(6-4-7)16(19)20/h3-6,9H,2H2,1H3,(H,17,18)
InChIKeyNTLRNCAYTPEZQO-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.28
Rot. Bonds5

About 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid

2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid (PubChem CID 4713492) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
PubChem CID4713492
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H11N5O4/c1-2-9(11(17)18)15-13-10(12-14-15)7-3-5-8(6-4-7)16(19)20/h3-6,9H,2H2,1H3,(H,17,18)
InChIKeyNTLRNCAYTPEZQO-UHFFFAOYSA-N
XLogP1.28
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.28
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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Related Compounds

[(1R)-1-[5-(4-nitrophenyl)tetrazol-2-yl]ethyl] (2S)-2-fluoro-2-phenylacetate
CID 139094952
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 25382902
3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
CID 119176861
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 47069830
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride
CID 68755178
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]benzohydrazide
CID 51246951
5-(4-nitrophenyl)-2-trityltetrazole
CID 12035042
(2S)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]butanoate
CID 7123307

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid?
The IUPAC name of 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid (CID 4713492) is 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid?
The canonical SMILES for 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid is CCC(C(=O)O)n1nnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid?
The InChIKey is NTLRNCAYTPEZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-2-9(11(17)18)15-13-10(12-14-15)7-3-5-8(6-4-7)16(19)20/h3-6,9H,2H2,1H3,(H,17,18).
What are the key properties of 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid?
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 4713492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).