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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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).