4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal

C13H17NO3 — CID 178139922

IUPAC4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
SMILESCC(CCC=O)N1Cc2cc(O)ccc2CO1
InChIInChI=1S/C13H17NO3/c1-10(3-2-6-15)14-8-12-7-13(16)5-4-11(12)9-17-14/h4-7,10,16H,2-3,8-9H2,1H3
InChIKeySSVLWTDUSVNKKE-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.01
Rot. Bonds4

About 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal

4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal (PubChem CID 178139922) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal.

Molecular Properties

Compound Name4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
PubChem CID178139922
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
SMILESCC(CCC=O)N1Cc2cc(O)ccc2CO1
InChIInChI=1S/C13H17NO3/c1-10(3-2-6-15)14-8-12-7-13(16)5-4-11(12)9-17-14/h4-7,10,16H,2-3,8-9H2,1H3
InChIKeySSVLWTDUSVNKKE-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
The IUPAC name of 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal (CID 178139922) is 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal.
What is the SMILES notation for 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
The canonical SMILES for 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal is CC(CCC=O)N1Cc2cc(O)ccc2CO1.
What is the InChIKey of 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
The InChIKey is SSVLWTDUSVNKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(3-2-6-15)14-8-12-7-13(16)5-4-11(12)9-17-14/h4-7,10,16H,2-3,8-9H2,1H3.
What are the key properties of 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal has a molecular weight of 235.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal is sourced from PubChem (CID 178139922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).