6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde

C20H15NO2 — CID 174526090

IUPAC6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1cccc3ccccc13)=N2
InChIInChI=1S/C20H15NO2/c1-13-9-10-18-17(11-13)19(12-22)23-20(21-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,19H,1H3
InChIKeyJKMAQFUPSZBJTJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.50
Rot. Bonds2

About 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde

6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174526090) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174526090
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1cccc3ccccc13)=N2
InChIInChI=1S/C20H15NO2/c1-13-9-10-18-17(11-13)19(12-22)23-20(21-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,19H,1H3
InChIKeyJKMAQFUPSZBJTJ-UHFFFAOYSA-N
XLogP4.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.50
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 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174526090) is 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc2c(c1)C(C=O)OC(c1cccc3ccccc13)=N2.
What is the InChIKey of 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is JKMAQFUPSZBJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-13-9-10-18-17(11-13)19(12-22)23-20(21-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,19H,1H3.
What are the key properties of 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde?
6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 301.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174526090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).