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

C12H14N2O2 — CID 10198315

IUPAC2-(butylamino)-3,1-benzoxazin-4-one
SMILESCCCCNc1nc2ccccc2c(=O)o1
InChIInChI=1S/C12H14N2O2/c1-2-3-8-13-12-14-10-7-5-4-6-9(10)11(15)16-12/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyKXPTVFDCJCOCOZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.40
Rot. Bonds4

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

2-(butylamino)-3,1-benzoxazin-4-one (PubChem CID 10198315) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(butylamino)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(butylamino)-3,1-benzoxazin-4-one
PubChem CID10198315
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(butylamino)-3,1-benzoxazin-4-one
SMILESCCCCNc1nc2ccccc2c(=O)o1
InChIInChI=1S/C12H14N2O2/c1-2-3-8-13-12-14-10-7-5-4-6-9(10)11(15)16-12/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyKXPTVFDCJCOCOZ-UHFFFAOYSA-N
XLogP2.40
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.40
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-(butylamino)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(butylamino)-3,1-benzoxazin-4-one (CID 10198315) is 2-(butylamino)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(butylamino)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(butylamino)-3,1-benzoxazin-4-one is CCCCNc1nc2ccccc2c(=O)o1.
What is the InChIKey of 2-(butylamino)-3,1-benzoxazin-4-one?
The InChIKey is KXPTVFDCJCOCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-8-13-12-14-10-7-5-4-6-9(10)11(15)16-12/h4-7H,2-3,8H2,1H3,(H,13,14).
What are the key properties of 2-(butylamino)-3,1-benzoxazin-4-one?
2-(butylamino)-3,1-benzoxazin-4-one has a molecular weight of 218.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-3,1-benzoxazin-4-one is sourced from PubChem (CID 10198315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).