methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate

C9H13ClN2O2 — CID 101159456

IUPACmethyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=NC(C)N(C)C1Cl
InChIInChI=1S/C9H13ClN2O2/c1-6-11-7(9(10)12(6)2)4-5-8(13)14-3/h4-6,9H,1-3H3/b5-4+
InChIKeyVMMLGGLYGKOBPA-SNAWJCMRSA-N
MW216.67 g/mol
LogP1.01
Rot. Bonds2

About methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate

methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate (PubChem CID 101159456) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate
PubChem CID101159456
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Namemethyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=NC(C)N(C)C1Cl
InChIInChI=1S/C9H13ClN2O2/c1-6-11-7(9(10)12(6)2)4-5-8(13)14-3/h4-6,9H,1-3H3/b5-4+
InChIKeyVMMLGGLYGKOBPA-SNAWJCMRSA-N
XLogP1.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate (CID 101159456) is methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate is COC(=O)/C=C/C1=NC(C)N(C)C1Cl.
What is the InChIKey of methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate?
The InChIKey is VMMLGGLYGKOBPA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6-11-7(9(10)12(6)2)4-5-8(13)14-3/h4-6,9H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate?
methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate has a molecular weight of 216.67 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chloro-2,3-dimethyl-2,4-dihydroimidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 101159456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).