1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one

C22H21NO5 — CID 10199708

IUPAC1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
SMILESCC1=CC(c2ccccc2[N+](=O)[O-])C2Cc3cc(C)cc(O)c3C(=O)C2C1O
InChIInChI=1S/C22H21NO5/c1-11-7-13-10-16-15(14-5-3-4-6-17(14)23(27)28)9-12(2)21(25)20(16)22(26)19(13)18(24)8-11/h3-9,15-16,20-21,24-25H,10H2,1-2H3
InChIKeyWSFDILGQHWXUDZ-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.68
Rot. Bonds2

About 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one

1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one (PubChem CID 10199708) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
PubChem CID10199708
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one
SMILESCC1=CC(c2ccccc2[N+](=O)[O-])C2Cc3cc(C)cc(O)c3C(=O)C2C1O
InChIInChI=1S/C22H21NO5/c1-11-7-13-10-16-15(14-5-3-4-6-17(14)23(27)28)9-12(2)21(25)20(16)22(26)19(13)18(24)8-11/h3-9,15-16,20-21,24-25H,10H2,1-2H3
InChIKeyWSFDILGQHWXUDZ-UHFFFAOYSA-N
XLogP3.68
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 71032773
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide
CID 111696318
methanol;2-nitrophenol
CID 157303764
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
CID 78893635
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
CID 110906535
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-nitrophenyl)acetamide
CID 122137963
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
2,3-dihydro-1H-inden-2-yl-(5-methyl-2-nitrophenyl)methanone
CID 106893088
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
2-hydroxy-4-nitro-2,3-dihydroinden-1-one
CID 154380962
7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241540

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one (CID 10199708) is 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one is CC1=CC(c2ccccc2[N+](=O)[O-])C2Cc3cc(C)cc(O)c3C(=O)C2C1O.
What is the InChIKey of 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one?
The InChIKey is WSFDILGQHWXUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-11-7-13-10-16-15(14-5-3-4-6-17(14)23(27)28)9-12(2)21(25)20(16)22(26)19(13)18(24)8-11/h3-9,15-16,20-21,24-25H,10H2,1-2H3.
What are the key properties of 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one?
1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one has a molecular weight of 379.41 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-2,6-dimethyl-4-(2-nitrophenyl)-4,4a,9a,10-tetrahydro-1H-anthracen-9-one is sourced from PubChem (CID 10199708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).