methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate

C13H15N3O2 — CID 170485808

IUPACmethyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1C
InChIInChI=1S/C13H15N3O2/c1-10-6-7-11(5-3-4-8-15-16-14)9-12(10)13(17)18-2/h3,5-7,9H,4,8H2,1-2H3
InChIKeyUQSGORYANNBEQR-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.50
Rot. Bonds5

About methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate

methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate (PubChem CID 170485808) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
PubChem CID170485808
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1C
InChIInChI=1S/C13H15N3O2/c1-10-6-7-11(5-3-4-8-15-16-14)9-12(10)13(17)18-2/h3,5-7,9H,4,8H2,1-2H3
InChIKeyUQSGORYANNBEQR-UHFFFAOYSA-N
XLogP3.50
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate?
The IUPAC name of methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate (CID 170485808) is methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate?
The canonical SMILES for methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate is COC(=O)c1cc(C=CCCN=[N+]=[N-])ccc1C.
What is the InChIKey of methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate?
The InChIKey is UQSGORYANNBEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10-6-7-11(5-3-4-8-15-16-14)9-12(10)13(17)18-2/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate?
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate has a molecular weight of 245.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate is sourced from PubChem (CID 170485808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).