ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen

C14H21NO2 — CID 167483140

IUPACethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen
SMILESCC.[H]/N=C1\Cc2ccc(OC(C)C)cc2C1=O.[H][H]
InChIInChI=1S/C12H13NO2.C2H6.H2/c1-7(2)15-9-4-3-8-5-11(13)12(14)10(8)6-9;1-2;/h3-4,6-7,13H,5H2,1-2H3;1-2H3;1H/b13-11+;;
InChIKeyURDLSIFHCFRQNJ-UAIOKUCGSA-N
MW235.33 g/mol
LogP3.50
Rot. Bonds2

About ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen

ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen (PubChem CID 167483140) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen
PubChem CID167483140
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen
SMILESCC.[H]/N=C1\Cc2ccc(OC(C)C)cc2C1=O.[H][H]
InChIInChI=1S/C12H13NO2.C2H6.H2/c1-7(2)15-9-4-3-8-5-11(13)12(14)10(8)6-9;1-2;/h3-4,6-7,13H,5H2,1-2H3;1-2H3;1H/b13-11+;;
InChIKeyURDLSIFHCFRQNJ-UAIOKUCGSA-N
XLogP3.50
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-5-propan-2-yloxy-3H-inden-1-one
CID 167483069
5,5'-di(propan-2-yloxy)-2,2'-spirobi[1,3-dihydroindene]
CID 20685087
5-propan-2-yloxy-2,3-dihydro-1H-isoindole;hydrochloride
CID 68823048
4'-methoxy-6-propan-2-yloxyspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 58197828
2-methylidene-5-propan-2-yloxy-1,3-dihydroindole
CID 89252566
6-propan-2-yloxy-1H-indene
CID 175850570
ethene;2-ethyl-6-propan-2-yloxy-3,4-dihydro-1H-isoquinoline
CID 144821070
sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate
CID 75356207
6-propan-2-yloxy-1,4-dihydroquinoxaline-2,3-dione
CID 146342056
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
1,2,3,4,7-pentamethoxy-10H-anthracen-9-one
CID 141406927
3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 158756160

Frequently Asked Questions

What is the IUPAC name of ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen?
The IUPAC name of ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen (CID 167483140) is ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen.
What is the SMILES notation for ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen?
The canonical SMILES for ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen is CC.[H]/N=C1\Cc2ccc(OC(C)C)cc2C1=O.[H][H].
What is the InChIKey of ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen?
The InChIKey is URDLSIFHCFRQNJ-UAIOKUCGSA-N. The full InChI is InChI=1S/C12H13NO2.C2H6.H2/c1-7(2)15-9-4-3-8-5-11(13)12(14)10(8)6-9;1-2;/h3-4,6-7,13H,5H2,1-2H3;1-2H3;1H/b13-11+;;.
What are the key properties of ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen?
ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen has a molecular weight of 235.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-imino-6-propan-2-yloxy-3H-inden-1-one;molecular hydrogen is sourced from PubChem (CID 167483140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).