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

C19H23NO3 — CID 90923460

IUPAC2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
SMILES[H]/N=C1\c2ccc3c(c2C(=O)C(=O)C1C(C)CO)CCCC3(C)C
InChIInChI=1S/C19H23NO3/c1-10(9-21)14-16(20)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,14,20-21H,4-5,8-9H2,1-3H3/b20-16+
InChIKeyZJYGECREDQETIF-CAPFRKAQSA-N
MW313.40 g/mol
LogP2.68
Rot. Bonds2

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

2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione (PubChem CID 90923460) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
PubChem CID90923460
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
SMILES[H]/N=C1\c2ccc3c(c2C(=O)C(=O)C1C(C)CO)CCCC3(C)C
InChIInChI=1S/C19H23NO3/c1-10(9-21)14-16(20)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,14,20-21H,4-5,8-9H2,1-3H3/b20-16+
InChIKeyZJYGECREDQETIF-CAPFRKAQSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135998889
(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163189125
(4aR,10aS)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 101637189
2-(1-hydroxypropan-2-yl)-3-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione
CID 90924186
2-(1-Hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione
CID 91138863
2-(1-Hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione
CID 91390035
Ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate
CID 123864994
5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135624264
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclohex-2-en-1-one
CID 135974013
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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione (CID 90923460) is 2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione is [H]/N=C1\c2ccc3c(c2C(=O)C(=O)C1C(C)CO)CCCC3(C)C.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione?
The InChIKey is ZJYGECREDQETIF-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H23NO3/c1-10(9-21)14-16(20)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)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)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione?
2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione has a molecular weight of 313.40 g/mol, XLogP of 2.68, 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)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione is sourced from PubChem (CID 90923460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).