4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile

C25H18BrNO5 — CID 102482341

IUPAC4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile
SMILESCOc1c(Br)c(CC(O)c2ccc(C#N)cc2)c(OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18BrNO5/c1-31-24-17(11-18(28)14-9-7-13(12-27)8-10-14)21(26)25(32-2)20-19(24)22(29)15-5-3-4-6-16(15)23(20)30/h3-10,18,28H,11H2,1-2H3
InChIKeyYSRBOJDIANXSQY-UHFFFAOYSA-N
MW492.33 g/mol
LogP4.39
Rot. Bonds5

About 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile

4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile (PubChem CID 102482341) has the molecular formula C25H18BrNO5 and a molecular weight of 492.33 g/mol. Its IUPAC name is 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile
PubChem CID102482341
Molecular FormulaC25H18BrNO5
Molecular Weight492.33 g/mol
Exact Mass491.04
IUPAC Name4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile
SMILESCOc1c(Br)c(CC(O)c2ccc(C#N)cc2)c(OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18BrNO5/c1-31-24-17(11-18(28)14-9-7-13(12-27)8-10-14)21(26)25(32-2)20-19(24)22(29)15-5-3-4-6-16(15)23(20)30/h3-10,18,28H,11H2,1-2H3
InChIKeyYSRBOJDIANXSQY-UHFFFAOYSA-N
XLogP4.39
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115480843
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
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4-(1-hydroxy-2-thiophen-2-ylethyl)benzonitrile
CID 115481022
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
4-[1-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]ethyl]benzonitrile
CID 82951565
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile
CID 167961153
4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
CID 106190442
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
CID 107598960

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile (CID 102482341) is 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile is COc1c(Br)c(CC(O)c2ccc(C#N)cc2)c(OC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile?
The InChIKey is YSRBOJDIANXSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO5/c1-31-24-17(11-18(28)14-9-7-13(12-27)8-10-14)21(26)25(32-2)20-19(24)22(29)15-5-3-4-6-16(15)23(20)30/h3-10,18,28H,11H2,1-2H3.
What are the key properties of 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile?
4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile has a molecular weight of 492.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-1,4-dimethoxy-9,10-dioxoanthracen-2-yl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 102482341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).