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

C13H15NO2 — CID 174440588

IUPAC2-butyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C13H15NO2/c1-2-3-8-13-14-11-7-5-4-6-10(11)12(9-15)16-13/h4-7,9,12H,2-3,8H2,1H3
InChIKeyBJWUPKMNGBNNNW-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.18
Rot. Bonds4

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

2-butyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174440588) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174440588
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-butyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C13H15NO2/c1-2-3-8-13-14-11-7-5-4-6-10(11)12(9-15)16-13/h4-7,9,12H,2-3,8H2,1H3
InChIKeyBJWUPKMNGBNNNW-UHFFFAOYSA-N
XLogP3.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.18
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-butyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174440588) is 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde is CCCCC1=Nc2ccccc2C(C=O)O1.
What is the InChIKey of 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is BJWUPKMNGBNNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-8-13-14-11-7-5-4-6-10(11)12(9-15)16-13/h4-7,9,12H,2-3,8H2,1H3.
What are the key properties of 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-butyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 217.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174440588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).