1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

C21H17NO3 — CID 149279161

IUPAC1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)c(O)c2C1
InChIInChI=1S/C21H17NO3/c1-21(2)16-8-12(25-3)5-7-14(16)20(24)18-13-6-4-11(10-22)19(23)15(13)9-17(18)21/h4-8,23H,9H2,1-3H3
InChIKeyXSPQFNZAYWBHQF-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.76
Rot. Bonds1

About 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 149279161) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID149279161
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)c(O)c2C1
InChIInChI=1S/C21H17NO3/c1-21(2)16-8-12(25-3)5-7-14(16)20(24)18-13-6-4-11(10-22)19(23)15(13)9-17(18)21/h4-8,23H,9H2,1-3H3
InChIKeyXSPQFNZAYWBHQF-UHFFFAOYSA-N
XLogP3.76
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(2R)-2,3-dihydroxypropoxy]-1,10,10-trimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 158987407
8-[(2R)-2,3-dihydroxypropoxy]-2-methoxy-10,10-dimethyl-11H-benzo[b]fluoren-5-one
CID 148501866
7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
2-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl)oxy]-N-(2-hydroxyethyl)acetamide
CID 146739104
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 153235398
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
CID 152956294
5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
CID 146832312
4-hydroxy-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 134376134
10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
CID 160826592
8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159422328

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (CID 149279161) is 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is COc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)c(O)c2C1.
What is the InChIKey of 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is XSPQFNZAYWBHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-21(2)16-8-12(25-3)5-7-14(16)20(24)18-13-6-4-11(10-22)19(23)15(13)9-17(18)21/h4-8,23H,9H2,1-3H3.
What are the key properties of 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 331.37 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 149279161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).