2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid

C13H15N3O3 — CID 170486122

IUPAC2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C=CCCN=[N+]=[N-])cc1CC(=O)O
InChIInChI=1S/C13H15N3O3/c1-19-12-6-5-10(4-2-3-7-15-16-14)8-11(12)9-13(17)18/h2,4-6,8H,3,7,9H2,1H3,(H,17,18)
InChIKeySUOTUZOVPHKVMZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.04
Rot. Bonds7

About 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid

2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid (PubChem CID 170486122) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
PubChem CID170486122
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C=CCCN=[N+]=[N-])cc1CC(=O)O
InChIInChI=1S/C13H15N3O3/c1-19-12-6-5-10(4-2-3-7-15-16-14)8-11(12)9-13(17)18/h2,4-6,8H,3,7,9H2,1H3,(H,17,18)
InChIKeySUOTUZOVPHKVMZ-UHFFFAOYSA-N
XLogP3.04
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.04
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-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169462549
2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
CID 170485784
2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene
CID 170485145
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
CID 169458502
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde
CID 170485837

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid (CID 170486122) is 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid is COc1ccc(C=CCCN=[N+]=[N-])cc1CC(=O)O.
What is the InChIKey of 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid?
The InChIKey is SUOTUZOVPHKVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-19-12-6-5-10(4-2-3-7-15-16-14)8-11(12)9-13(17)18/h2,4-6,8H,3,7,9H2,1H3,(H,17,18).
What are the key properties of 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid?
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 170486122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).