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

C18H17NO3 — CID 91390035

IUPAC2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione
SMILES[H]/N=C1\c2ccc3c(C)cccc3c2C(=O)C(=O)C1C(C)CO
InChIInChI=1S/C18H17NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)19)10(2)8-20/h3-7,10,14,19-20H,8H2,1-2H3/b19-16+
InChIKeyGGMAQPTUMOIZQE-KNTRCKAVSA-N
MW295.34 g/mol
LogP2.53
Rot. Bonds2

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

2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione (PubChem CID 91390035) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione
PubChem CID91390035
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione
SMILES[H]/N=C1\c2ccc3c(C)cccc3c2C(=O)C(=O)C1C(C)CO
InChIInChI=1S/C18H17NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)19)10(2)8-20/h3-7,10,14,19-20H,8H2,1-2H3/b19-16+
InChIKeyGGMAQPTUMOIZQE-KNTRCKAVSA-N
XLogP2.53
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 ≤ 52.53
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-methylphenanthrene-3,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135998889
1-Imino-3,4-dioxoanthracene-2-carboxylic acid
CID 57271706
3-(7-Ethanimidoylnaphthalen-2-yl)-2-methylpropanoic acid
CID 59893475
3-(4-Formylnaphthalen-1-yl)-3-iminopropanoic acid
CID 88158343
2-(1-hydroxypropan-2-yl)-1-imino-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 90923460
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)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
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
5-(2,4-Dimethylnaphth-1-yl)-2-[1-(ethoxyimino)butyl]-3-hydroxycyclohex-2-en-1-one
CID 136016126

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione (CID 91390035) is 2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione is [H]/N=C1\c2ccc3c(C)cccc3c2C(=O)C(=O)C1C(C)CO.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione?
The InChIKey is GGMAQPTUMOIZQE-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H17NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)19)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)-1-imino-8-methylphenanthrene-3,4-dione?
2-(1-hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione has a molecular weight of 295.34 g/mol, XLogP of 2.53, 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-methylphenanthrene-3,4-dione is sourced from PubChem (CID 91390035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).