4-(2-azidoacetyl)benzoic acid

C9H7N3O3 — CID 143075130

IUPAC4-(2-azidoacetyl)benzoic acid
SMILES[N-]=[N+]=NCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H7N3O3/c10-12-11-5-8(13)6-1-3-7(4-2-6)9(14)15/h1-4H,5H2,(H,14,15)
InChIKeyDYCFITGCJLEGOO-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.88
Rot. Bonds4

About 4-(2-azidoacetyl)benzoic acid

4-(2-azidoacetyl)benzoic acid (PubChem CID 143075130) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 4-(2-azidoacetyl)benzoic acid.

Molecular Properties

Compound Name4-(2-azidoacetyl)benzoic acid
PubChem CID143075130
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name4-(2-azidoacetyl)benzoic acid
SMILES[N-]=[N+]=NCC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H7N3O3/c10-12-11-5-8(13)6-1-3-7(4-2-6)9(14)15/h1-4H,5H2,(H,14,15)
InChIKeyDYCFITGCJLEGOO-UHFFFAOYSA-N
XLogP1.88
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-phenylethanone;ethane
CID 90958641
2-azido-1-pyridin-4-ylethanone
CID 98883069
2-azido-1-(4-phenylmethoxyphenyl)ethanone
CID 71416333
N-[4-(2-azidoacetyl)phenyl]propanamide
CID 98883079
terephthalic acid azide
CID 159297891
2-azido-1-(3,5-dibromophenyl)ethanone
CID 139225278
3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
CID 102053260
4-(2-iodoacetyl)benzoic acid
CID 21257977
2-azido-1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 86052443
CID 11152344
CID 11152344
2-azido-1-(2-hydroxyphenyl)ethanone
CID 4017474
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoacetyl)benzoic acid?
The IUPAC name of 4-(2-azidoacetyl)benzoic acid (CID 143075130) is 4-(2-azidoacetyl)benzoic acid.
What is the SMILES notation for 4-(2-azidoacetyl)benzoic acid?
The canonical SMILES for 4-(2-azidoacetyl)benzoic acid is [N-]=[N+]=NCC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-azidoacetyl)benzoic acid?
The InChIKey is DYCFITGCJLEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c10-12-11-5-8(13)6-1-3-7(4-2-6)9(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 4-(2-azidoacetyl)benzoic acid?
4-(2-azidoacetyl)benzoic acid has a molecular weight of 205.17 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoacetyl)benzoic acid is sourced from PubChem (CID 143075130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).