4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde

C16H15NO2 — CID 166541088

IUPAC4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(Cc2ccc3c(c2)OCCN3)cc1
InChIInChI=1S/C16H15NO2/c18-11-13-3-1-12(2-4-13)9-14-5-6-15-16(10-14)19-8-7-17-15/h1-6,10-11,17H,7-9H2
InChIKeyKQKNQJNCCGFZNM-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.89
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde

4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde (PubChem CID 166541088) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde
PubChem CID166541088
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(Cc2ccc3c(c2)OCCN3)cc1
InChIInChI=1S/C16H15NO2/c18-11-13-3-1-12(2-4-13)9-14-5-6-15-16(10-14)19-8-7-17-15/h1-6,10-11,17H,7-9H2
InChIKeyKQKNQJNCCGFZNM-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;7-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 142558688
3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 11480537
7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 56965755
3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 53403839
2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carbaldehyde
CID 90105679
7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehyde
CID 87510352
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
3,4-dihydro-2H-1,4-benzoxazin-7-yloxy(trimethyl)silane
CID 167717191
5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725552
3,4-dihydro-2H-benzo[g][1,4]benzoxazine
CID 83789533
N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
CID 134254054
1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 178022879

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde?
The IUPAC name of 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde (CID 166541088) is 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde?
The canonical SMILES for 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde is O=Cc1ccc(Cc2ccc3c(c2)OCCN3)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde?
The InChIKey is KQKNQJNCCGFZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-11-13-3-1-12(2-4-13)9-14-5-6-15-16(10-14)19-8-7-17-15/h1-6,10-11,17H,7-9H2.
What are the key properties of 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde?
4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde has a molecular weight of 253.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)benzaldehyde is sourced from PubChem (CID 166541088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).