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'}

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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).