[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate

C13H15N3O4 — CID 169462842

IUPAC[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=CCN=[N+]=[N-])cc(OC)c1OC(C)=O
InChIInChI=1S/C13H15N3O4/c1-9(17)20-13-11(18-2)7-10(8-12(13)19-3)5-4-6-15-16-14/h4-5,7-8H,6H2,1-3H3
InChIKeyWBGXAYNPMYIEBK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.95
Rot. Bonds6

About [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate

[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate (PubChem CID 169462842) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
PubChem CID169462842
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=CCN=[N+]=[N-])cc(OC)c1OC(C)=O
InChIInChI=1S/C13H15N3O4/c1-9(17)20-13-11(18-2)7-10(8-12(13)19-3)5-4-6-15-16-14/h4-5,7-8H,6H2,1-3H3
InChIKeyWBGXAYNPMYIEBK-UHFFFAOYSA-N
XLogP2.95
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phenol_ester', '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
4-(3-azidoprop-1-enyl)-2-methoxyaniline
CID 169461847
4-(3-azidoprop-1-enyl)-1-chloro-2-methoxybenzene
CID 169461630
[2,6-dimethoxy-4-[(E)-3-(2-methoxyphenoxy)prop-1-enyl]phenyl] acetate
CID 13436223
4-(3-azidoprop-1-enyl)-2-methoxybenzonitrile
CID 169462173
3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
CID 163044614
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 15986962
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
CID 162915010
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
[4-[(E)-2-[4-[(E)-2-(4-acetyloxy-3,5-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrafluoronaphthalen-1-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 59742494

Frequently Asked Questions

What is the IUPAC name of [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate (CID 169462842) is [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate is COc1cc(C=CCN=[N+]=[N-])cc(OC)c1OC(C)=O.
What is the InChIKey of [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate?
The InChIKey is WBGXAYNPMYIEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(17)20-13-11(18-2)7-10(8-12(13)19-3)5-4-6-15-16-14/h4-5,7-8H,6H2,1-3H3.
What are the key properties of [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate?
[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate has a molecular weight of 277.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 169462842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).