methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate

C13H11N5O2 — CID 139505909

IUPACmethyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C2(C#N)CC2)cn1)N=[N+]=[N-]
InChIInChI=1S/C13H11N5O2/c1-20-12(19)11(17-18-15)6-10-3-2-9(7-16-10)13(8-14)4-5-13/h2-3,6-7H,4-5H2,1H3/b11-6+
InChIKeyWTVJVFWHXKHPJT-IZZDOVSWSA-N
MW269.26 g/mol
LogP2.46
Rot. Bonds4

About methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate

methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate (PubChem CID 139505909) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate
PubChem CID139505909
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Namemethyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C2(C#N)CC2)cn1)N=[N+]=[N-]
InChIInChI=1S/C13H11N5O2/c1-20-12(19)11(17-18-15)6-10-3-2-9(7-16-10)13(8-14)4-5-13/h2-3,6-7H,4-5H2,1H3/b11-6+
InChIKeyWTVJVFWHXKHPJT-IZZDOVSWSA-N
XLogP2.46
TPSA111.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate (CID 139505909) is methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate is COC(=O)/C(=C\c1ccc(C2(C#N)CC2)cn1)N=[N+]=[N-].
What is the InChIKey of methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is WTVJVFWHXKHPJT-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-20-12(19)11(17-18-15)6-10-3-2-9(7-16-10)13(8-14)4-5-13/h2-3,6-7H,4-5H2,1H3/b11-6+.
What are the key properties of methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate?
methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 269.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-azido-3-[5-(1-cyanocyclopropyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 139505909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).