2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid

C12H13N3O3 — CID 169462549

IUPAC2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C=CCN=[N+]=[N-])cc1CC(=O)O
InChIInChI=1S/C12H13N3O3/c1-18-11-5-4-9(3-2-6-14-15-13)7-10(11)8-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyANJLUDMMZUFGQB-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.65
Rot. Bonds6

About 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid

2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid (PubChem CID 169462549) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid
PubChem CID169462549
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C=CCN=[N+]=[N-])cc1CC(=O)O
InChIInChI=1S/C12H13N3O3/c1-18-11-5-4-9(3-2-6-14-15-13)7-10(11)8-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyANJLUDMMZUFGQB-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
4-(3-azidoprop-1-enyl)-2-methoxyaniline
CID 169461847
4-(3-azidoprop-1-enyl)-1-chloro-2-methoxybenzene
CID 169461630
[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
CID 169462842
2-[2-(3-azidoprop-1-enyl)-4-methoxyphenyl]acetic acid
CID 169462559
4-(3-azidoprop-1-enyl)-2-methoxybenzonitrile
CID 169462173
4-(3-azidoprop-1-enyl)-1,2-dimethylbenzene
CID 150434648
3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid
CID 169462522
1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one
CID 169462265
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
CID 169458502
4-(3-azidoprop-1-enyl)-1-chloro-2-(chloromethyl)benzene
CID 169461583
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid (CID 169462549) is 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid is COc1ccc(C=CCN=[N+]=[N-])cc1CC(=O)O.
What is the InChIKey of 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid?
The InChIKey is ANJLUDMMZUFGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-11-5-4-9(3-2-6-14-15-13)7-10(11)8-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid?
2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 169462549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).