ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate

C13H17N3O2 — CID 123192645

IUPACethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate
SMILES[H]/N=N/c1c(NC)ccc(C=CC(=O)OCC)c1C
InChIInChI=1S/C13H17N3O2/c1-4-18-12(17)8-6-10-5-7-11(15-3)13(16-14)9(10)2/h5-8,14-15H,4H2,1-3H3/b8-6?,16-14+
InChIKeyWYAVNCZLAJEUHL-GGRRUPPXSA-N
MW247.30 g/mol
LogP3.28
Rot. Bonds5

About ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate

ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate (PubChem CID 123192645) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate
PubChem CID123192645
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate
SMILES[H]/N=N/c1c(NC)ccc(C=CC(=O)OCC)c1C
InChIInChI=1S/C13H17N3O2/c1-4-18-12(17)8-6-10-5-7-11(15-3)13(16-14)9(10)2/h5-8,14-15H,4H2,1-3H3/b8-6?,16-14+
InChIKeyWYAVNCZLAJEUHL-GGRRUPPXSA-N
XLogP3.28
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate
CID 172976125
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
CID 87755101
CID 87755101
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate (CID 123192645) is ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate is [H]/N=N/c1c(NC)ccc(C=CC(=O)OCC)c1C.
What is the InChIKey of ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate?
The InChIKey is WYAVNCZLAJEUHL-GGRRUPPXSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-18-12(17)8-6-10-5-7-11(15-3)13(16-14)9(10)2/h5-8,14-15H,4H2,1-3H3/b8-6?,16-14+.
What are the key properties of ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate?
ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate has a molecular weight of 247.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 123192645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).