methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate

C13H15NO2 — CID 134893185

IUPACmethyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate
SMILESC=C1C=C(C)C=C(C)/C1=N\C=C\C(=O)OC
InChIInChI=1S/C13H15NO2/c1-9-7-10(2)13(11(3)8-9)14-6-5-12(15)16-4/h5-8H,2H2,1,3-4H3/b6-5+,14-13-
InChIKeyUKOGFSXCNMKEQL-OWSDGVQYSA-N
MW217.27 g/mol
LogP2.58
Rot. Bonds2

About methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate

methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate (PubChem CID 134893185) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate
PubChem CID134893185
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate
SMILESC=C1C=C(C)C=C(C)/C1=N\C=C\C(=O)OC
InChIInChI=1S/C13H15NO2/c1-9-7-10(2)13(11(3)8-9)14-6-5-12(15)16-4/h5-8H,2H2,1,3-4H3/b6-5+,14-13-
InChIKeyUKOGFSXCNMKEQL-OWSDGVQYSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate with MolForge

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Related Compounds

methyl 6-methyl-4H-pyridin-4-ide-3-carboxylate;rutherfordium
CID 59876406
Methyl 1-benzazocine-5-carboxylate
CID 154340500

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate (CID 134893185) is methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate is C=C1C=C(C)C=C(C)/C1=N\C=C\C(=O)OC.
What is the InChIKey of methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate?
The InChIKey is UKOGFSXCNMKEQL-OWSDGVQYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-7-10(2)13(11(3)8-9)14-6-5-12(15)16-4/h5-8H,2H2,1,3-4H3/b6-5+,14-13-.
What are the key properties of methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate?
methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]prop-2-enoate is sourced from PubChem (CID 134893185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).