2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione

C18H17NO3 — CID 91138863

IUPAC2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione
SMILES[H]/N=C1\C(=O)c2c(ccc3c(C)cccc23)C(=O)C1C(C)CO
InChIInChI=1S/C18H17NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)16(19)14(17(13)21)10(2)8-20/h3-7,10,14,19-20H,8H2,1-2H3/b19-16-
InChIKeyGEZGPFKYPBWVNC-MNDPQUGUSA-N
MW295.34 g/mol
LogP2.79
Rot. Bonds2

About 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione

2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione (PubChem CID 91138863) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione
PubChem CID91138863
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione
SMILES[H]/N=C1\C(=O)c2c(ccc3c(C)cccc23)C(=O)C1C(C)CO
InChIInChI=1S/C18H17NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)16(19)14(17(13)21)10(2)8-20/h3-7,10,14,19-20H,8H2,1-2H3/b19-16-
InChIKeyGEZGPFKYPBWVNC-MNDPQUGUSA-N
XLogP2.79
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.79
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'}

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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
sterequinone H
CID 5326348
2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione
CID 15939777
2-[(3S)-3-hydroxybutyl]-1-methylanthracene-9,10-dione
CID 162966901
3-Amino-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione
CID 12112312
2-(6-Hydroxy-2-methylhexan-2-yl)anthracene-9,10-dione
CID 19853940
2-(5-Hydroxy-2-methylpentan-2-yl)anthracene-9,10-dione
CID 19853968
2-(8-Hydroxy-2,6-dimethyloctan-2-yl)anthracene-9,10-dione
CID 19854015
1-Imino-3,4-dioxoanthracene-2-carboxylic acid
CID 57271706
2-(4-Methylnaphthalene-1-carbonyl)cyclohexane-1-carboxylic acid
CID 58978662
1-[3-[6-(2-Hydroxyethyl)naphthalen-2-yl]phenyl]ethanone
CID 67104255

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione (CID 91138863) is 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione is [H]/N=C1\C(=O)c2c(ccc3c(C)cccc23)C(=O)C1C(C)CO.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione?
The InChIKey is GEZGPFKYPBWVNC-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H17NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)16(19)14(17(13)21)10(2)8-20/h3-7,10,14,19-20H,8H2,1-2H3/b19-16-.
What are the key properties of 2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione?
2-(1-hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione has a molecular weight of 295.34 g/mol, XLogP of 2.79, 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-methylphenanthrene-1,4-dione is sourced from PubChem (CID 91138863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).