methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate

C16H19NO2 — CID 143940081

IUPACmethyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate
SMILESC/C=C/C(C)=C\N=C(/C)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H19NO2/c1-5-7-12(2)11-17-13(3)14-8-6-9-15(10-14)16(18)19-4/h5-11H,1-4H3/b7-5+,12-11-,17-13+
InChIKeyUHJPJZRAUFSKFH-GHFGNNICSA-N
MW257.33 g/mol
LogP3.76
Rot. Bonds4

About methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate

methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate (PubChem CID 143940081) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate
PubChem CID143940081
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate
SMILESC/C=C/C(C)=C\N=C(/C)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H19NO2/c1-5-7-12(2)11-17-13(3)14-8-6-9-15(10-14)16(18)19-4/h5-11H,1-4H3/b7-5+,12-11-,17-13+
InChIKeyUHJPJZRAUFSKFH-GHFGNNICSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate?
The IUPAC name of methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate (CID 143940081) is methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate.
What is the SMILES notation for methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate?
The canonical SMILES for methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate is C/C=C/C(C)=C\N=C(/C)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate?
The InChIKey is UHJPJZRAUFSKFH-GHFGNNICSA-N. The full InChI is InChI=1S/C16H19NO2/c1-5-7-12(2)11-17-13(3)14-8-6-9-15(10-14)16(18)19-4/h5-11H,1-4H3/b7-5+,12-11-,17-13+.
What are the key properties of methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate?
methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate has a molecular weight of 257.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[C-methyl-N-[(1Z,3E)-2-methylpenta-1,3-dienyl]carbonimidoyl]benzoate is sourced from PubChem (CID 143940081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).