[[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate

C18H18N2O4 — CID 2825221

IUPAC[[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate
SMILESCc1ccc(C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C18H18N2O4/c1-12(2)17(14-6-4-13(3)5-7-14)19-24-18(21)15-8-10-16(11-9-15)20(22)23/h4-12H,1-3H3
InChIKeyVMRAQOAZQKSXAN-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.12
Rot. Bonds5

About [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate

[[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate (PubChem CID 2825221) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate
PubChem CID2825221
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate
SMILESCc1ccc(C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C18H18N2O4/c1-12(2)17(14-6-4-13(3)5-7-14)19-24-18(21)15-8-10-16(11-9-15)20(22)23/h4-12H,1-3H3
InChIKeyVMRAQOAZQKSXAN-UHFFFAOYSA-N
XLogP4.12
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate?
The IUPAC name of [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate (CID 2825221) is [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate.
What is the SMILES notation for [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate?
The canonical SMILES for [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate is Cc1ccc(C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)cc1.
What is the InChIKey of [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate?
The InChIKey is VMRAQOAZQKSXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(2)17(14-6-4-13(3)5-7-14)19-24-18(21)15-8-10-16(11-9-15)20(22)23/h4-12H,1-3H3.
What are the key properties of [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate?
[[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate has a molecular weight of 326.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-1-(4-methylphenyl)propylidene]amino] 4-nitrobenzoate is sourced from PubChem (CID 2825221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).