methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate

C8H10ClN3O2 — CID 87420329

IUPACmethyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1nccn1C)NCl
InChIInChI=1S/C8H10ClN3O2/c1-12-4-3-10-7(12)5-6(11-9)8(13)14-2/h3-5,11H,1-2H3/b6-5+
InChIKeyJGCGWTKGEVCNTF-AATRIKPKSA-N
MW215.64 g/mol
LogP0.68
Rot. Bonds3

About methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate

methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate (PubChem CID 87420329) has the molecular formula C8H10ClN3O2 and a molecular weight of 215.64 g/mol. Its IUPAC name is methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate
PubChem CID87420329
Molecular FormulaC8H10ClN3O2
Molecular Weight215.64 g/mol
Exact Mass215.05
IUPAC Namemethyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1nccn1C)NCl
InChIInChI=1S/C8H10ClN3O2/c1-12-4-3-10-7(12)5-6(11-9)8(13)14-2/h3-5,11H,1-2H3/b6-5+
InChIKeyJGCGWTKGEVCNTF-AATRIKPKSA-N
XLogP0.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate (CID 87420329) is methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate is COC(=O)/C(=C\c1nccn1C)NCl.
What is the InChIKey of methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate?
The InChIKey is JGCGWTKGEVCNTF-AATRIKPKSA-N. The full InChI is InChI=1S/C8H10ClN3O2/c1-12-4-3-10-7(12)5-6(11-9)8(13)14-2/h3-5,11H,1-2H3/b6-5+.
What are the key properties of methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate?
methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate has a molecular weight of 215.64 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(chloroamino)-3-(1-methylimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 87420329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).