2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine

C19H15N3O2 — CID 761635

IUPAC2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine
SMILESO=[N+]([O-])c1ccccc1/C=C/C1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C19H15N3O2/c23-22(24)17-10-2-1-5-13(17)11-12-18-20-15-8-3-6-14-7-4-9-16(21-18)19(14)15/h1-12,18,20-21H/b12-11+
InChIKeyCAQBSYMXCGBEHR-VAWYXSNFSA-N
MW317.35 g/mol
LogP4.62
Rot. Bonds3

About 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine

2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine (PubChem CID 761635) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine
PubChem CID761635
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine
SMILESO=[N+]([O-])c1ccccc1/C=C/C1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C19H15N3O2/c23-22(24)17-10-2-1-5-13(17)11-12-18-20-15-8-3-6-14-7-4-9-16(21-18)19(14)15/h1-12,18,20-21H/b12-11+
InChIKeyCAQBSYMXCGBEHR-VAWYXSNFSA-N
XLogP4.62
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine (CID 761635) is 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine is O=[N+]([O-])c1ccccc1/C=C/C1Nc2cccc3cccc(c23)N1.
What is the InChIKey of 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine?
The InChIKey is CAQBSYMXCGBEHR-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H15N3O2/c23-22(24)17-10-2-1-5-13(17)11-12-18-20-15-8-3-6-14-7-4-9-16(21-18)19(14)15/h1-12,18,20-21H/b12-11+.
What are the key properties of 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine?
2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine has a molecular weight of 317.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 761635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).