2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one

C18H20N2O3 — CID 22992152

IUPAC2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one
SMILESO=c1oc(OCCCCCCc2ccc[nH]2)nc2ccccc12
InChIInChI=1S/C18H20N2O3/c21-17-15-10-4-5-11-16(15)20-18(23-17)22-13-6-2-1-3-8-14-9-7-12-19-14/h4-5,7,9-12,19H,1-3,6,8,13H2
InChIKeyXOFRJSSWUANBCL-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.70
Rot. Bonds8

About 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one

2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one (PubChem CID 22992152) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one
PubChem CID22992152
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one
SMILESO=c1oc(OCCCCCCc2ccc[nH]2)nc2ccccc12
InChIInChI=1S/C18H20N2O3/c21-17-15-10-4-5-11-16(15)20-18(23-17)22-13-6-2-1-3-8-14-9-7-12-19-14/h4-5,7,9-12,19H,1-3,6,8,13H2
InChIKeyXOFRJSSWUANBCL-UHFFFAOYSA-N
XLogP3.70
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one (CID 22992152) is 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one is O=c1oc(OCCCCCCc2ccc[nH]2)nc2ccccc12.
What is the InChIKey of 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one?
The InChIKey is XOFRJSSWUANBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17-15-10-4-5-11-16(15)20-18(23-17)22-13-6-2-1-3-8-14-9-7-12-19-14/h4-5,7,9-12,19H,1-3,6,8,13H2.
What are the key properties of 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one?
2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one has a molecular weight of 312.37 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one is sourced from PubChem (CID 22992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).