4-amino-3-butyl-1,3-benzoxazol-2-one

C11H14N2O2 — CID 82345336

IUPAC4-amino-3-butyl-1,3-benzoxazol-2-one
SMILESCCCCn1c(=O)oc2cccc(N)c21
InChIInChI=1S/C11H14N2O2/c1-2-3-7-13-10-8(12)5-4-6-9(10)15-11(13)14/h4-6H,2-3,7,12H2,1H3
InChIKeyBQCVSOQQGDAVIB-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.98
Rot. Bonds3

About 4-amino-3-butyl-1,3-benzoxazol-2-one

4-amino-3-butyl-1,3-benzoxazol-2-one (PubChem CID 82345336) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 4-amino-3-butyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-amino-3-butyl-1,3-benzoxazol-2-one
PubChem CID82345336
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name4-amino-3-butyl-1,3-benzoxazol-2-one
SMILESCCCCn1c(=O)oc2cccc(N)c21
InChIInChI=1S/C11H14N2O2/c1-2-3-7-13-10-8(12)5-4-6-9(10)15-11(13)14/h4-6H,2-3,7,12H2,1H3
InChIKeyBQCVSOQQGDAVIB-UHFFFAOYSA-N
XLogP1.98
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(3-hydroxypropyl)-1,3-benzoxazol-2-one
CID 82345373
4-amino-3-(3-phenoxypropyl)-1,3-benzoxazol-2-one
CID 82345355
methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 82345280
butyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 82345287
2-ethoxyethyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 82345282
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
methyl 2-(4-amino-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 82345286
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754
2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 20802543
3-amino-1-butylpyridin-2-one
CID 62102283
3-[3-(4-pentylpiperazin-1-yl)propyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 67898464
methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate
CID 58297706

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-butyl-1,3-benzoxazol-2-one?
The IUPAC name of 4-amino-3-butyl-1,3-benzoxazol-2-one (CID 82345336) is 4-amino-3-butyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-amino-3-butyl-1,3-benzoxazol-2-one?
The canonical SMILES for 4-amino-3-butyl-1,3-benzoxazol-2-one is CCCCn1c(=O)oc2cccc(N)c21.
What is the InChIKey of 4-amino-3-butyl-1,3-benzoxazol-2-one?
The InChIKey is BQCVSOQQGDAVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-3-7-13-10-8(12)5-4-6-9(10)15-11(13)14/h4-6H,2-3,7,12H2,1H3.
What are the key properties of 4-amino-3-butyl-1,3-benzoxazol-2-one?
4-amino-3-butyl-1,3-benzoxazol-2-one has a molecular weight of 206.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-butyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82345336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).