1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene

C12H15N3O — CID 59310607

IUPAC1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene
SMILESCC/C(=C\c1ccc(N=[N+]=[N-])cc1)COC
InChIInChI=1S/C12H15N3O/c1-3-10(9-16-2)8-11-4-6-12(7-5-11)14-15-13/h4-8H,3,9H2,1-2H3/b10-8+
InChIKeyJMWQUMHYCYIGAK-CSKARUKUSA-N
MW217.27 g/mol
LogP4.07
Rot. Bonds5

About 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene

1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene (PubChem CID 59310607) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene.

Molecular Properties

Compound Name1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene
PubChem CID59310607
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene
SMILESCC/C(=C\c1ccc(N=[N+]=[N-])cc1)COC
InChIInChI=1S/C12H15N3O/c1-3-10(9-16-2)8-11-4-6-12(7-5-11)14-15-13/h4-8H,3,9H2,1-2H3/b10-8+
InChIKeyJMWQUMHYCYIGAK-CSKARUKUSA-N
XLogP4.07
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
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

4-[(Z)-2-(methoxymethyl)but-1-enyl]-N-methylaniline
CID 142894520
1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene
CID 59310601
1-azido-4-[1-(4-azidophenyl)prop-1-en-2-yl]benzene
CID 153309970
methyl (E)-3-(4-azidophenyl)prop-2-enoate
CID 11009012
CID 175806495
CID 175806495
2-[(4-methoxyphenyl)methylidene]butan-1-amine
CID 79321876
1-azido-4-[(E)-2-(4-bromophenyl)ethenyl]benzene
CID 100945637
4-[2-(4-azidophenyl)ethenyl]benzaldehyde
CID 4829281
1-azido-4-[(E)-2-(4-chlorophenyl)ethenyl]benzene
CID 11644565
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
methyl N-(4-azidophenyl)carbamate
CID 142621312
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
CID 168800402

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene?
The IUPAC name of 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene (CID 59310607) is 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene.
What is the SMILES notation for 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene?
The canonical SMILES for 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene is CC/C(=C\c1ccc(N=[N+]=[N-])cc1)COC.
What is the InChIKey of 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene?
The InChIKey is JMWQUMHYCYIGAK-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-10(9-16-2)8-11-4-6-12(7-5-11)14-15-13/h4-8H,3,9H2,1-2H3/b10-8+.
What are the key properties of 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene?
1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene has a molecular weight of 217.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-[(E)-2-(methoxymethyl)but-1-enyl]benzene is sourced from PubChem (CID 59310607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).