ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one

C13H19NO2 — CID 143679953

IUPACethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
SMILESCC.CC(C)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H13NO2.C2H6/c1-7(2)5-8-3-4-10-9(6-8)12-11(13)14-10;1-2/h3-4,6-7H,5H2,1-2H3,(H,12,13);1-2H3
InChIKeyYYYJECMIONNFEC-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.35
Rot. Bonds2

About ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one

ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one (PubChem CID 143679953) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Nameethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
PubChem CID143679953
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
SMILESCC.CC(C)Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H13NO2.C2H6/c1-7(2)5-8-3-4-10-9(6-8)12-11(13)14-10;1-2/h3-4,6-7H,5H2,1-2H3,(H,12,13);1-2H3
InChIKeyYYYJECMIONNFEC-UHFFFAOYSA-N
XLogP3.35
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
CID 70618768
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
5-[1-(4-fluorophenyl)propan-2-ylamino]-3H-1,3-benzoxazol-2-one
CID 114829036
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115227979
5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202696
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
5-[[3-(methylamino)phenyl]methyl]-3H-1,3-benzoxazol-2-one
CID 116925926

Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one (CID 143679953) is ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one is CC.CC(C)Cc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is YYYJECMIONNFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C2H6/c1-7(2)5-8-3-4-10-9(6-8)12-11(13)14-10;1-2/h3-4,6-7H,5H2,1-2H3,(H,12,13);1-2H3.
What are the key properties of ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one?
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 221.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 143679953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).