ethyl (Z)-2-azido-4-methylpent-2-enoate

C8H13N3O2 — CID 12541065

IUPACethyl (Z)-2-azido-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C/C(C)C)N=[N+]=[N-]
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)7(10-11-9)5-6(2)3/h5-6H,4H2,1-3H3/b7-5-
InChIKeyHDSWNAHFLRLUQG-ALCCZGGFSA-N
MW183.21 g/mol
LogP2.40
Rot. Bonds4

About ethyl (Z)-2-azido-4-methylpent-2-enoate

ethyl (Z)-2-azido-4-methylpent-2-enoate (PubChem CID 12541065) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl (Z)-2-azido-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-4-methylpent-2-enoate
PubChem CID12541065
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl (Z)-2-azido-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C/C(C)C)N=[N+]=[N-]
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)7(10-11-9)5-6(2)3/h5-6H,4H2,1-3H3/b7-5-
InChIKeyHDSWNAHFLRLUQG-ALCCZGGFSA-N
XLogP2.40
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-4-methylpent-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-4-methylpent-2-enoate (CID 12541065) is ethyl (Z)-2-azido-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-4-methylpent-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-4-methylpent-2-enoate is CCOC(=O)/C(=C/C(C)C)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-4-methylpent-2-enoate?
The InChIKey is HDSWNAHFLRLUQG-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-13-8(12)7(10-11-9)5-6(2)3/h5-6H,4H2,1-3H3/b7-5-.
What are the key properties of ethyl (Z)-2-azido-4-methylpent-2-enoate?
ethyl (Z)-2-azido-4-methylpent-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-4-methylpent-2-enoate is sourced from PubChem (CID 12541065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).