1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione

C24H20N2O6 — CID 4714161

IUPAC1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(CO)C(O)c3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C24H20N2O6/c27-13-15(22(28)14-8-10-16(11-9-14)26(31)32)12-25-20-7-3-6-19-21(20)24(30)18-5-2-1-4-17(18)23(19)29/h1-11,15,22,25,27-28H,12-13H2
InChIKeyQOSJSXVMVBZEPW-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.12
Rot. Bonds7

About 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione

1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione (PubChem CID 4714161) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione
PubChem CID4714161
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(CO)C(O)c3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C24H20N2O6/c27-13-15(22(28)14-8-10-16(11-9-14)26(31)32)12-25-20-7-3-6-19-21(20)24(30)18-5-2-1-4-17(18)23(19)29/h1-11,15,22,25,27-28H,12-13H2
InChIKeyQOSJSXVMVBZEPW-UHFFFAOYSA-N
XLogP3.12
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitroanilino)anthracene-9,10-dione
CID 631257
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168831
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
(2S,3S,4S,5S)-N-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 10527251
1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
CID 22759166
2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880895
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
1-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
CID 71475397

Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione?
The IUPAC name of 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione (CID 4714161) is 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione?
The canonical SMILES for 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(CO)C(O)c3ccc([N+](=O)[O-])cc3)cccc21.
What is the InChIKey of 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione?
The InChIKey is QOSJSXVMVBZEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c27-13-15(22(28)14-8-10-16(11-9-14)26(31)32)12-25-20-7-3-6-19-21(20)24(30)18-5-2-1-4-17(18)23(19)29/h1-11,15,22,25,27-28H,12-13H2.
What are the key properties of 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione?
1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione has a molecular weight of 432.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione is sourced from PubChem (CID 4714161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).