3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide

C13H14N4O2 — CID 54263108

IUPAC3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide
SMILESCC(=O)Nc1cc(C)cc(C=CC(=O)N=[N+]=[N-])c1C
InChIInChI=1S/C13H14N4O2/c1-8-6-11(4-5-13(19)16-17-14)9(2)12(7-8)15-10(3)18/h4-7H,1-3H3,(H,15,18)
InChIKeyREWUCFGVNYBHMS-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.11
Rot. Bonds3

About 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide

3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide (PubChem CID 54263108) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide.

Molecular Properties

Compound Name3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide
PubChem CID54263108
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide
SMILESCC(=O)Nc1cc(C)cc(C=CC(=O)N=[N+]=[N-])c1C
InChIInChI=1S/C13H14N4O2/c1-8-6-11(4-5-13(19)16-17-14)9(2)12(7-8)15-10(3)18/h4-7H,1-3H3,(H,15,18)
InChIKeyREWUCFGVNYBHMS-UHFFFAOYSA-N
XLogP3.11
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
CID 71336908
(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide
CID 86635646
(E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide
CID 121403802
(E)-but-2-enoyl azide
CID 23443326
(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide
CID 156700196
(E)-3-(3,6,7-trimethoxyphenanthren-9-yl)prop-2-enoyl azide
CID 44576665
3-(5-chloro-1-benzothiophen-2-yl)prop-2-enoyl azide
CID 90813934
(E)-3-(5-bromo-6-methoxy-3-pyridinyl)prop-2-enoyl azide
CID 139386491
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
N-(3-bromo-2-hydroxy-5-methylphenyl)acetamide
CID 126991929
N-[2-(4-azidobut-1-enyl)phenyl]acetamide
CID 170485725
3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enoyl azide
CID 91053667

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide?
The IUPAC name of 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide (CID 54263108) is 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide.
What is the SMILES notation for 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide?
The canonical SMILES for 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide is CC(=O)Nc1cc(C)cc(C=CC(=O)N=[N+]=[N-])c1C.
What is the InChIKey of 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide?
The InChIKey is REWUCFGVNYBHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-6-11(4-5-13(19)16-17-14)9(2)12(7-8)15-10(3)18/h4-7H,1-3H3,(H,15,18).
What are the key properties of 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide?
3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide has a molecular weight of 258.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamido-2,5-dimethylphenyl)prop-2-enoyl azide is sourced from PubChem (CID 54263108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).