ethyl (Z)-2-carbonobromidimidoylhept-2-enoate

C10H16BrNO2 — CID 138656076

IUPACethyl (Z)-2-carbonobromidimidoylhept-2-enoate
SMILES[H]/N=C(Br)/C(=C\CCCC)C(=O)OCC
InChIInChI=1S/C10H16BrNO2/c1-3-5-6-7-8(9(11)12)10(13)14-4-2/h7,12H,3-6H2,1-2H3/b8-7+,12-9-
InChIKeyOLZMJNQBWZBCCX-GHYOLMRSSA-N
MW262.15 g/mol
LogP3.04
Rot. Bonds6

About ethyl (Z)-2-carbonobromidimidoylhept-2-enoate

ethyl (Z)-2-carbonobromidimidoylhept-2-enoate (PubChem CID 138656076) has the molecular formula C10H16BrNO2 and a molecular weight of 262.15 g/mol. Its IUPAC name is ethyl (Z)-2-carbonobromidimidoylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-carbonobromidimidoylhept-2-enoate
PubChem CID138656076
Molecular FormulaC10H16BrNO2
Molecular Weight262.15 g/mol
Exact Mass261.04
IUPAC Nameethyl (Z)-2-carbonobromidimidoylhept-2-enoate
SMILES[H]/N=C(Br)/C(=C\CCCC)C(=O)OCC
InChIInChI=1S/C10H16BrNO2/c1-3-5-6-7-8(9(11)12)10(13)14-4-2/h7,12H,3-6H2,1-2H3/b8-7+,12-9-
InChIKeyOLZMJNQBWZBCCX-GHYOLMRSSA-N
XLogP3.04
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-carbonobromidimidoylhept-2-enoate?
The IUPAC name of ethyl (Z)-2-carbonobromidimidoylhept-2-enoate (CID 138656076) is ethyl (Z)-2-carbonobromidimidoylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-2-carbonobromidimidoylhept-2-enoate?
The canonical SMILES for ethyl (Z)-2-carbonobromidimidoylhept-2-enoate is [H]/N=C(Br)/C(=C\CCCC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-carbonobromidimidoylhept-2-enoate?
The InChIKey is OLZMJNQBWZBCCX-GHYOLMRSSA-N. The full InChI is InChI=1S/C10H16BrNO2/c1-3-5-6-7-8(9(11)12)10(13)14-4-2/h7,12H,3-6H2,1-2H3/b8-7+,12-9-.
What are the key properties of ethyl (Z)-2-carbonobromidimidoylhept-2-enoate?
ethyl (Z)-2-carbonobromidimidoylhept-2-enoate has a molecular weight of 262.15 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-carbonobromidimidoylhept-2-enoate is sourced from PubChem (CID 138656076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).