N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine

C19H16N2O3 — CID 825492

IUPACN-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
SMILESCc1ccc(C)c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C19H16N2O3/c1-13-3-4-14(2)18(11-13)20-12-17-9-10-19(24-17)15-5-7-16(8-6-15)21(22)23/h3-12H,1-2H3/b20-12+
InChIKeyPISRJCBGEZXYSZ-UDWIEESQSA-N
MW320.35 g/mol
LogP5.22
Rot. Bonds4

About N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine

N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine (PubChem CID 825492) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
PubChem CID825492
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC NameN-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
SMILESCc1ccc(C)c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C19H16N2O3/c1-13-3-4-14(2)18(11-13)20-12-17-9-10-19(24-17)15-5-7-16(8-6-15)21(22)23/h3-12H,1-2H3/b20-12+
InChIKeyPISRJCBGEZXYSZ-UDWIEESQSA-N
XLogP5.22
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine?
The IUPAC name of N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine (CID 825492) is N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine is Cc1ccc(C)c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine?
The InChIKey is PISRJCBGEZXYSZ-UDWIEESQSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13-3-4-14(2)18(11-13)20-12-17-9-10-19(24-17)15-5-7-16(8-6-15)21(22)23/h3-12H,1-2H3/b20-12+.
What are the key properties of N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine?
N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine has a molecular weight of 320.35 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine is sourced from PubChem (CID 825492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).