2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione

C22H17NO2 — CID 58300940

IUPAC2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione
SMILESCNc1ccc(C)c(-c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)c1
InChIInChI=1S/C22H17NO2/c1-13-7-9-15(23-2)12-19(13)14-8-10-17-16-5-3-4-6-18(16)21(24)22(25)20(17)11-14/h3-12,23H,1-2H3
InChIKeyXCMPFBJUMLUNBL-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.75
Rot. Bonds2

About 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione

2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione (PubChem CID 58300940) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione.

Molecular Properties

Compound Name2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione
PubChem CID58300940
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione
SMILESCNc1ccc(C)c(-c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)c1
InChIInChI=1S/C22H17NO2/c1-13-7-9-15(23-2)12-19(13)14-8-10-17-16-5-3-4-6-18(16)21(24)22(25)20(17)11-14/h3-12,23H,1-2H3
InChIKeyXCMPFBJUMLUNBL-UHFFFAOYSA-N
XLogP4.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Cyanine Green G Base
CID 31416
1,4-Bis((1-methylethyl)amino)-9,10-anthracenedione
CID 61719
C.I. Solvent Blue 35
CID 3766139
Solvent Red 111
CID 6706
Grl-0617
CID 24941262
Disperse Violet 4
CID 14650
9,10-Anthracenedione, 1,4-bis(methylamino)-
CID 17189
Solvent Blue 63
CID 80834
N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide
CID 570342
T-226296
CID 9865843
3-methyl-6-(p-toluidino)-3H-dibenz[f,ij]isoquinoline-2,7-dione
CID 66476
N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-propanamide
CID 9926586

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione?
The IUPAC name of 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione (CID 58300940) is 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione.
What is the SMILES notation for 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione?
The canonical SMILES for 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione is CNc1ccc(C)c(-c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)c1.
What is the InChIKey of 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione?
The InChIKey is XCMPFBJUMLUNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-13-7-9-15(23-2)12-19(13)14-8-10-17-16-5-3-4-6-18(16)21(24)22(25)20(17)11-14/h3-12,23H,1-2H3.
What are the key properties of 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione?
2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione has a molecular weight of 327.38 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione is sourced from PubChem (CID 58300940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).