2-(pentylamino)-3,1-benzoxazin-4-one

C13H16N2O2 — CID 72702661

IUPAC2-(pentylamino)-3,1-benzoxazin-4-one
SMILESCCCCCNc1nc2ccccc2c(=O)o1
InChIInChI=1S/C13H16N2O2/c1-2-3-6-9-14-13-15-11-8-5-4-7-10(11)12(16)17-13/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
InChIKeyVSFSWRDHPLDUQB-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.79
Rot. Bonds5

About 2-(pentylamino)-3,1-benzoxazin-4-one

2-(pentylamino)-3,1-benzoxazin-4-one (PubChem CID 72702661) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(pentylamino)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(pentylamino)-3,1-benzoxazin-4-one
PubChem CID72702661
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(pentylamino)-3,1-benzoxazin-4-one
SMILESCCCCCNc1nc2ccccc2c(=O)o1
InChIInChI=1S/C13H16N2O2/c1-2-3-6-9-14-13-15-11-8-5-4-7-10(11)12(16)17-13/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
InChIKeyVSFSWRDHPLDUQB-UHFFFAOYSA-N
XLogP2.79
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.79
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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Related Compounds

2-(heptylamino)-3,1-benzoxazin-4-one
CID 54169928
2-(propylamino)-3,1-benzoxazin-4-one
CID 10397988
2-(butylamino)-6-fluoro-3,1-benzoxazin-4-one
CID 102236312
2-(butylamino)-6-chloro-3,1-benzoxazin-4-one
CID 42695236
2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
CID 10222144
2-(methylamino)-3,1-benzoxazin-4-one
CID 10241309
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
2-(butylamino)-6-(2,2,2-trifluoroacetyl)-3,1-benzoxazin-4-one
CID 102236311
2-propyl-3,1-benzoxazin-4-one
CID 823661
2-(naphthalen-1-ylamino)-3,1-benzoxazin-4-one
CID 132576398
N-propyl-1,3-benzoxazol-2-amine
CID 584386
2-octadec-9-enoxy-3,1-benzoxazin-4-one
CID 74014450

Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(pentylamino)-3,1-benzoxazin-4-one (CID 72702661) is 2-(pentylamino)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(pentylamino)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(pentylamino)-3,1-benzoxazin-4-one is CCCCCNc1nc2ccccc2c(=O)o1.
What is the InChIKey of 2-(pentylamino)-3,1-benzoxazin-4-one?
The InChIKey is VSFSWRDHPLDUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-3-6-9-14-13-15-11-8-5-4-7-10(11)12(16)17-13/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15).
What are the key properties of 2-(pentylamino)-3,1-benzoxazin-4-one?
2-(pentylamino)-3,1-benzoxazin-4-one has a molecular weight of 232.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-3,1-benzoxazin-4-one is sourced from PubChem (CID 72702661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).