methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate

C11H9N3O3 — CID 150048479

IUPACmethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C(=O)N=[N+]=[N-]
InChIInChI=1S/C11H9N3O3/c1-17-11(16)9-5-3-2-4-8(9)6-7-10(15)13-14-12/h2-7H,1H3/b7-6+
InChIKeyDKUGNZBUOMGUPD-VOTSOKGWSA-N
MW231.21 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate

methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate (PubChem CID 150048479) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
PubChem CID150048479
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Namemethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C(=O)N=[N+]=[N-]
InChIInChI=1S/C11H9N3O3/c1-17-11(16)9-5-3-2-4-8(9)6-7-10(15)13-14-12/h2-7H,1H3/b7-6+
InChIKeyDKUGNZBUOMGUPD-VOTSOKGWSA-N
XLogP2.32
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-3-(2-iodophenyl)prop-2-enoyl azide
CID 10542133
methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
CID 11708584
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enoyl azide
CID 91053667
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9035738
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(3-phenoxyprop-1-enyl)benzoate
CID 67414986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate (CID 150048479) is methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/C(=O)N=[N+]=[N-].
What is the InChIKey of methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate?
The InChIKey is DKUGNZBUOMGUPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-17-11(16)9-5-3-2-4-8(9)6-7-10(15)13-14-12/h2-7H,1H3/b7-6+.
What are the key properties of methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate has a molecular weight of 231.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 150048479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).