3-hexyl-1,4-benzoxazin-2-one

C14H17NO2 — CID 102299494

IUPAC3-hexyl-1,4-benzoxazin-2-one
SMILESCCCCCCc1nc2ccccc2oc1=O
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-9-12-14(16)17-13-10-7-6-8-11(13)15-12/h6-8,10H,2-5,9H2,1H3
InChIKeyRGCWWKDSQLXCOK-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.31
Rot. Bonds5

About 3-hexyl-1,4-benzoxazin-2-one

3-hexyl-1,4-benzoxazin-2-one (PubChem CID 102299494) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-hexyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-hexyl-1,4-benzoxazin-2-one
PubChem CID102299494
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-hexyl-1,4-benzoxazin-2-one
SMILESCCCCCCc1nc2ccccc2oc1=O
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-9-12-14(16)17-13-10-7-6-8-11(13)15-12/h6-8,10H,2-5,9H2,1H3
InChIKeyRGCWWKDSQLXCOK-UHFFFAOYSA-N
XLogP3.31
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1,4-benzoxazin-2-one
CID 86094198
2-pentyl-1,3-benzoxazole
CID 23425
2,3-dibutylquinoxaline
CID 14641798
2-pentoxy-1,3-benzoxazole
CID 175319075
3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one
CID 802681
2-decyl-1-benzofuran
CID 15365265
2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole
CID 174543974
2-(4-pentyl-1,3-thiazol-2-yl)-1,3-benzoxazole
CID 174355378
3-pentylquinoxaline-2-carboxamide
CID 141031163
2-(2-chlorononyl)-1,3-benzoxazole
CID 66460738
1-(1,3-benzoxazol-2-yl)octyl-triethylsilane
CID 101481618
4-chloro-2,3-didecylquinoline
CID 141080010

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-hexyl-1,4-benzoxazin-2-one (CID 102299494) is 3-hexyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-hexyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-hexyl-1,4-benzoxazin-2-one is CCCCCCc1nc2ccccc2oc1=O.
What is the InChIKey of 3-hexyl-1,4-benzoxazin-2-one?
The InChIKey is RGCWWKDSQLXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-4-5-9-12-14(16)17-13-10-7-6-8-11(13)15-12/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 3-hexyl-1,4-benzoxazin-2-one?
3-hexyl-1,4-benzoxazin-2-one has a molecular weight of 231.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 102299494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).