ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate

C14H22BrNO2 — CID 123332772

IUPACethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate
SMILESC=C(C=CC)C(C)C(C(=O)OCC)/C(CBr)=N/C
InChIInChI=1S/C14H22BrNO2/c1-6-8-10(3)11(4)13(12(9-15)16-5)14(17)18-7-2/h6,8,11,13H,3,7,9H2,1-2,4-5H3/b8-6?,16-12+
InChIKeyGTTDFBFXKQGSLM-DVYJIVGKSA-N
MW316.24 g/mol
LogP3.40
Rot. Bonds7

About ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate

ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate (PubChem CID 123332772) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate.

Molecular Properties

Compound Nameethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate
PubChem CID123332772
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Nameethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate
SMILESC=C(C=CC)C(C)C(C(=O)OCC)/C(CBr)=N/C
InChIInChI=1S/C14H22BrNO2/c1-6-8-10(3)11(4)13(12(9-15)16-5)14(17)18-7-2/h6,8,11,13H,3,7,9H2,1-2,4-5H3/b8-6?,16-12+
InChIKeyGTTDFBFXKQGSLM-DVYJIVGKSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate?
The IUPAC name of ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate (CID 123332772) is ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate.
What is the SMILES notation for ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate?
The canonical SMILES for ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate is C=C(C=CC)C(C)C(C(=O)OCC)/C(CBr)=N/C.
What is the InChIKey of ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate?
The InChIKey is GTTDFBFXKQGSLM-DVYJIVGKSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-6-8-10(3)11(4)13(12(9-15)16-5)14(17)18-7-2/h6,8,11,13H,3,7,9H2,1-2,4-5H3/b8-6?,16-12+.
What are the key properties of ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate?
ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate has a molecular weight of 316.24 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-3-methyl-4-methylidenehept-5-enoate is sourced from PubChem (CID 123332772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).