2-(4-azidobut-1-enyl)-5-methoxybenzoic acid

C12H13N3O3 — CID 170485850

IUPAC2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C=CCCN=[N+]=[N-])c(C(=O)O)c1
InChIInChI=1S/C12H13N3O3/c1-18-10-6-5-9(11(8-10)12(16)17)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyLSFNCAYRFCKQMT-UHFFFAOYSA-N
MW247.25 g/mol
LogP3.11
Rot. Bonds6

About 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid

2-(4-azidobut-1-enyl)-5-methoxybenzoic acid (PubChem CID 170485850) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
PubChem CID170485850
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
SMILESCOc1ccc(C=CCCN=[N+]=[N-])c(C(=O)O)c1
InChIInChI=1S/C12H13N3O3/c1-18-10-6-5-9(11(8-10)12(16)17)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyLSFNCAYRFCKQMT-UHFFFAOYSA-N
XLogP3.11
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-azidobut-1-enyl)-5-methoxyphenol
CID 170485115
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
2-[2-(3-azidoprop-1-enyl)-4-methoxyphenyl]acetic acid
CID 169462559
2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
CID 170485784
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene
CID 170485145
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
2-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453819
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid?
The IUPAC name of 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid (CID 170485850) is 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid is COc1ccc(C=CCCN=[N+]=[N-])c(C(=O)O)c1.
What is the InChIKey of 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid?
The InChIKey is LSFNCAYRFCKQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-10-6-5-9(11(8-10)12(16)17)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3,(H,16,17).
What are the key properties of 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid?
2-(4-azidobut-1-enyl)-5-methoxybenzoic acid has a molecular weight of 247.25 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-5-methoxybenzoic acid is sourced from PubChem (CID 170485850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).