2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione

C19H23NO3 — CID 90924186

IUPAC2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
SMILES[H]/N=C1\C(=O)c2c(ccc3c2CCCC3(C)C)C(=O)C1C(C)CO
InChIInChI=1S/C19H23NO3/c1-10(9-21)14-16(20)18(23)15-11-5-4-8-19(2,3)13(11)7-6-12(15)17(14)22/h6-7,10,14,20-21H,4-5,8-9H2,1-3H3/b20-16-
InChIKeyUSJATULIPNKZBG-SILNSSARSA-N
MW313.40 g/mol
LogP2.94
Rot. Bonds2

About 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione

2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione (PubChem CID 90924186) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
PubChem CID90924186
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
SMILES[H]/N=C1\C(=O)c2c(ccc3c2CCCC3(C)C)C(=O)C1C(C)CO
InChIInChI=1S/C19H23NO3/c1-10(9-21)14-16(20)18(23)15-11-5-4-8-19(2,3)13(11)7-6-12(15)17(14)22/h6-7,10,14,20-21H,4-5,8-9H2,1-3H3/b20-16-
InChIKeyUSJATULIPNKZBG-SILNSSARSA-N
XLogP2.94
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione with MolForge

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Related Compounds

7-Oxodehydroabietinol
CID 15715176
(1R,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
CID 137647387
Triptobenzene N
CID 21672229
(4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione
CID 57400936
(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione
CID 122179141
(3S,4aS,10aS)-3-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 101635446
(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163189125
Neopetrosiquinone B
CID 54764320
(1S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10543293
(4aR,10aS)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 101637189
3-amino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
CID 15519990
2-Tert-butyl-6-(8-hydroxy-2,6-dimethyloctan-2-yl)anthracene-9,10-dione
CID 19853924

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione (CID 90924186) is 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione is [H]/N=C1\C(=O)c2c(ccc3c2CCCC3(C)C)C(=O)C1C(C)CO.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione?
The InChIKey is USJATULIPNKZBG-SILNSSARSA-N. The full InChI is InChI=1S/C19H23NO3/c1-10(9-21)14-16(20)18(23)15-11-5-4-8-19(2,3)13(11)7-6-12(15)17(14)22/h6-7,10,14,20-21H,4-5,8-9H2,1-3H3/b20-16-.
What are the key properties of 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione?
2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione has a molecular weight of 313.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione is sourced from PubChem (CID 90924186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).