6-amino-5-octoxy-3H-1,3-benzoxazol-2-one

C15H22N2O3 — CID 115425928

IUPAC6-amino-5-octoxy-3H-1,3-benzoxazol-2-one
SMILESCCCCCCCCOc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-8-19-13-10-12-14(9-11(13)16)20-15(18)17-12/h9-10H,2-8,16H2,1H3,(H,17,18)
InChIKeyMPOHSEWZFGIZBI-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.44
Rot. Bonds8

About 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one

6-amino-5-octoxy-3H-1,3-benzoxazol-2-one (PubChem CID 115425928) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-octoxy-3H-1,3-benzoxazol-2-one
PubChem CID115425928
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name6-amino-5-octoxy-3H-1,3-benzoxazol-2-one
SMILESCCCCCCCCOc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-8-19-13-10-12-14(9-11(13)16)20-15(18)17-12/h9-10H,2-8,16H2,1H3,(H,17,18)
InChIKeyMPOHSEWZFGIZBI-UHFFFAOYSA-N
XLogP3.44
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one
CID 113307464
6-amino-5-(2-methoxyethoxy)-3H-1,3-benzoxazol-2-one
CID 115425894
6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
CID 113307460
5,6-bis(2-methoxyethoxy)-3H-1,3-benzoxazol-2-one
CID 141490122
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113307409
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
5-butyl-6-ethyl-3H-1,3-benzoxazol-2-one
CID 142177691
5-amino-6-octoxy-1,3-dihydroindol-2-one
CID 43451940
hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen
CID 143330462
6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 115425857
6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
CID 115425982

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one (CID 115425928) is 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one is CCCCCCCCOc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one?
The InChIKey is MPOHSEWZFGIZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-8-19-13-10-12-14(9-11(13)16)20-15(18)17-12/h9-10H,2-8,16H2,1H3,(H,17,18).
What are the key properties of 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one?
6-amino-5-octoxy-3H-1,3-benzoxazol-2-one has a molecular weight of 278.35 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-octoxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).