benzyl 3,3,3-trideuterio-2-diazopropanoate

C10H10N2O2 — CID 137279570

IUPACbenzyl 3,3,3-trideuterio-2-diazopropanoate
SMILES[2H]C([2H])([2H])C(=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C10H10N2O2/c1-8(12-11)10(13)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i1D3
InChIKeyDNIHYHQSMXFCEK-FIBGUPNXSA-N
MW193.22 g/mol
LogP1.42
Rot. Bonds4

About benzyl 3,3,3-trideuterio-2-diazopropanoate

benzyl 3,3,3-trideuterio-2-diazopropanoate (PubChem CID 137279570) has the molecular formula C10H10N2O2 and a molecular weight of 193.22 g/mol. Its IUPAC name is benzyl 3,3,3-trideuterio-2-diazopropanoate.

Molecular Properties

Compound Namebenzyl 3,3,3-trideuterio-2-diazopropanoate
PubChem CID137279570
Molecular FormulaC10H10N2O2
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Namebenzyl 3,3,3-trideuterio-2-diazopropanoate
SMILES[2H]C([2H])([2H])C(=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C10H10N2O2/c1-8(12-11)10(13)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i1D3
InChIKeyDNIHYHQSMXFCEK-FIBGUPNXSA-N
XLogP1.42
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,3,3-trideuterio-2-diazopropanoate?
The IUPAC name of benzyl 3,3,3-trideuterio-2-diazopropanoate (CID 137279570) is benzyl 3,3,3-trideuterio-2-diazopropanoate.
What is the SMILES notation for benzyl 3,3,3-trideuterio-2-diazopropanoate?
The canonical SMILES for benzyl 3,3,3-trideuterio-2-diazopropanoate is [2H]C([2H])([2H])C(=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,3,3-trideuterio-2-diazopropanoate?
The InChIKey is DNIHYHQSMXFCEK-FIBGUPNXSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-8(12-11)10(13)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i1D3.
What are the key properties of benzyl 3,3,3-trideuterio-2-diazopropanoate?
benzyl 3,3,3-trideuterio-2-diazopropanoate has a molecular weight of 193.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3,3-trideuterio-2-diazopropanoate is sourced from PubChem (CID 137279570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).