2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde

C22H33NO2 — CID 174395945

IUPAC2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-23-20-16-14-13-15-19(20)21(18-24)25-22/h13-16,18,21H,2-12,17H2,1H3
InChIKeyRAJQRKRLBBLIEZ-UHFFFAOYSA-N
MW343.51 g/mol
LogP6.69
Rot. Bonds13

About 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde

2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174395945) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174395945
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-23-20-16-14-13-15-19(20)21(18-24)25-22/h13-16,18,21H,2-12,17H2,1H3
InChIKeyRAJQRKRLBBLIEZ-UHFFFAOYSA-N
XLogP6.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174395945) is 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde is CCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1.
What is the InChIKey of 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is RAJQRKRLBBLIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-23-20-16-14-13-15-19(20)21(18-24)25-22/h13-16,18,21H,2-12,17H2,1H3.
What are the key properties of 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 343.51 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174395945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).