1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one

C22H15NO6 — CID 10000385

IUPAC1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one
SMILESO=C1c2c(O)cccc2C(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
InChIInChI=1S/C22H15NO6/c24-16-5-1-3-14-19(15-4-2-6-17(25)21(15)22(27)20(14)16)18(26)11-12-7-9-13(10-8-12)23(28)29/h1-10,19,24-25H,11H2
InChIKeyFTMIEKKGADRIGC-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.49
Rot. Bonds4

About 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one

1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one (PubChem CID 10000385) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one
PubChem CID10000385
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one
SMILESO=C1c2c(O)cccc2C(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
InChIInChI=1S/C22H15NO6/c24-16-5-1-3-14-19(15-4-2-6-17(25)21(15)22(27)20(14)16)18(26)11-12-7-9-13(10-8-12)23(28)29/h1-10,19,24-25H,11H2
InChIKeyFTMIEKKGADRIGC-UHFFFAOYSA-N
XLogP3.49
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium 2-(4-nitrophenyl)acetate
CID 15261201
nitric acid;[2-(4-nitrophenyl)acetyl]azanide;yttrium
CID 58164995
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride
CID 71431363
1-(5-methyloxolan-2-yl)-2-(4-nitrophenyl)ethanone
CID 81330159
2-(4-nitrophenyl)-N-pyrimidin-2-ylacetamide
CID 3575830
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
[(2S)-1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1-oxopropan-2-yl]azanium chloride
CID 10711734

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one (CID 10000385) is 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one is O=C1c2c(O)cccc2C(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21.
What is the InChIKey of 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one?
The InChIKey is FTMIEKKGADRIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c24-16-5-1-3-14-19(15-4-2-6-17(25)21(15)22(27)20(14)16)18(26)11-12-7-9-13(10-8-12)23(28)29/h1-10,19,24-25H,11H2.
What are the key properties of 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one?
1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one has a molecular weight of 389.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-10-[2-(4-nitrophenyl)acetyl]-10H-anthracen-9-one is sourced from PubChem (CID 10000385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).