2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

C18H17NO3 — CID 82025240

IUPAC2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCc1ccccc1CN1C(=O)C(C)Oc2ccc(C=O)cc21
InChIInChI=1S/C18H17NO3/c1-12-5-3-4-6-15(12)10-19-16-9-14(11-20)7-8-17(16)22-13(2)18(19)21/h3-9,11,13H,10H2,1-2H3
InChIKeyJXASRDDHUCPJCN-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.12
Rot. Bonds3

About 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82025240) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID82025240
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCc1ccccc1CN1C(=O)C(C)Oc2ccc(C=O)cc21
InChIInChI=1S/C18H17NO3/c1-12-5-3-4-6-15(12)10-19-16-9-14(11-20)7-8-17(16)22-13(2)18(19)21/h3-9,11,13H,10H2,1-2H3
InChIKeyJXASRDDHUCPJCN-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 23411083
6-fluoro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 126475484
4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452316
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82025247
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82025187
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 3225025

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 82025240) is 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is Cc1ccccc1CN1C(=O)C(C)Oc2ccc(C=O)cc21.
What is the InChIKey of 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is JXASRDDHUCPJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-5-3-4-6-15(12)10-19-16-9-14(11-20)7-8-17(16)22-13(2)18(19)21/h3-9,11,13H,10H2,1-2H3.
What are the key properties of 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 295.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82025240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).