4-(1-azidoethyl)benzoic acid

C9H9N3O2 — CID 91436419

IUPAC4-(1-azidoethyl)benzoic acid
SMILESCC(N=[N+]=[N-])c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9N3O2/c1-6(11-12-10)7-2-4-8(5-3-7)9(13)14/h2-6H,1H3,(H,13,14)
InChIKeyZMFIIPSPZLAJKD-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.76
Rot. Bonds3

About 4-(1-azidoethyl)benzoic acid

4-(1-azidoethyl)benzoic acid (PubChem CID 91436419) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-(1-azidoethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-azidoethyl)benzoic acid
PubChem CID91436419
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-(1-azidoethyl)benzoic acid
SMILESCC(N=[N+]=[N-])c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9N3O2/c1-6(11-12-10)7-2-4-8(5-3-7)9(13)14/h2-6H,1H3,(H,13,14)
InChIKeyZMFIIPSPZLAJKD-UHFFFAOYSA-N
XLogP2.76
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

terephthalic acid azide
CID 159297891
4-[(1R)-1-azidoethyl]-N,N-dimethylaniline
CID 104853510
1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene
CID 104853523
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
4-(1-phenylethyldiazenyl)benzoic acid
CID 91596137

Frequently Asked Questions

What is the IUPAC name of 4-(1-azidoethyl)benzoic acid?
The IUPAC name of 4-(1-azidoethyl)benzoic acid (CID 91436419) is 4-(1-azidoethyl)benzoic acid.
What is the SMILES notation for 4-(1-azidoethyl)benzoic acid?
The canonical SMILES for 4-(1-azidoethyl)benzoic acid is CC(N=[N+]=[N-])c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-azidoethyl)benzoic acid?
The InChIKey is ZMFIIPSPZLAJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-6(11-12-10)7-2-4-8(5-3-7)9(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 4-(1-azidoethyl)benzoic acid?
4-(1-azidoethyl)benzoic acid has a molecular weight of 191.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azidoethyl)benzoic acid is sourced from PubChem (CID 91436419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).