methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate

C11H19ClN2O2 — CID 143838405

IUPACmethyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate
SMILESCCCC/C(=N\C)N(C)/C(=C/Cl)C(=O)OC
InChIInChI=1S/C11H19ClN2O2/c1-5-6-7-10(13-2)14(3)9(8-12)11(15)16-4/h8H,5-7H2,1-4H3/b9-8+,13-10+
InChIKeyKBWAIAVIKDWLGB-PEGOPYGQSA-N
MW246.74 g/mol
LogP2.39
Rot. Bonds5

About methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate

methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate (PubChem CID 143838405) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate
PubChem CID143838405
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Namemethyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate
SMILESCCCC/C(=N\C)N(C)/C(=C/Cl)C(=O)OC
InChIInChI=1S/C11H19ClN2O2/c1-5-6-7-10(13-2)14(3)9(8-12)11(15)16-4/h8H,5-7H2,1-4H3/b9-8+,13-10+
InChIKeyKBWAIAVIKDWLGB-PEGOPYGQSA-N
XLogP2.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate?
The IUPAC name of methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate (CID 143838405) is methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate is CCCC/C(=N\C)N(C)/C(=C/Cl)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate?
The InChIKey is KBWAIAVIKDWLGB-PEGOPYGQSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-5-6-7-10(13-2)14(3)9(8-12)11(15)16-4/h8H,5-7H2,1-4H3/b9-8+,13-10+.
What are the key properties of methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate?
methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate has a molecular weight of 246.74 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(C-butyl-N-methylcarbonimidoyl)-methylamino]-3-chloroprop-2-enoate is sourced from PubChem (CID 143838405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).