methyl 2-pyren-1-ylethanimidate

C19H15NO — CID 153490960

IUPACmethyl 2-pyren-1-ylethanimidate
SMILES[H]/N=C(/Cc1ccc2ccc3cccc4ccc1c2c34)OC
InChIInChI=1S/C19H15NO/c1-21-17(20)11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)19(14)18(12)13/h2-10,20H,11H2,1H3/b20-17-
InChIKeyWJONVGSYLOXNCH-JZJYNLBNSA-N
MW273.34 g/mol
LogP4.75
Rot. Bonds2

About methyl 2-pyren-1-ylethanimidate

methyl 2-pyren-1-ylethanimidate (PubChem CID 153490960) has the molecular formula C19H15NO and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 2-pyren-1-ylethanimidate.

Molecular Properties

Compound Namemethyl 2-pyren-1-ylethanimidate
PubChem CID153490960
Molecular FormulaC19H15NO
Molecular Weight273.34 g/mol
Exact Mass273.12
IUPAC Namemethyl 2-pyren-1-ylethanimidate
SMILES[H]/N=C(/Cc1ccc2ccc3cccc4ccc1c2c34)OC
InChIInChI=1S/C19H15NO/c1-21-17(20)11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)19(14)18(12)13/h2-10,20H,11H2,1H3/b20-17-
InChIKeyWJONVGSYLOXNCH-JZJYNLBNSA-N
XLogP4.75
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyren-1-ylethanimidate?
The IUPAC name of methyl 2-pyren-1-ylethanimidate (CID 153490960) is methyl 2-pyren-1-ylethanimidate.
What is the SMILES notation for methyl 2-pyren-1-ylethanimidate?
The canonical SMILES for methyl 2-pyren-1-ylethanimidate is [H]/N=C(/Cc1ccc2ccc3cccc4ccc1c2c34)OC.
What is the InChIKey of methyl 2-pyren-1-ylethanimidate?
The InChIKey is WJONVGSYLOXNCH-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H15NO/c1-21-17(20)11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)19(14)18(12)13/h2-10,20H,11H2,1H3/b20-17-.
What are the key properties of methyl 2-pyren-1-ylethanimidate?
methyl 2-pyren-1-ylethanimidate has a molecular weight of 273.34 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyren-1-ylethanimidate is sourced from PubChem (CID 153490960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).