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

C23H17NO2 — CID 159784155

IUPAC7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESC#Cc1cc2c(cc1OC)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C23H17NO2/c1-5-14-9-17-18(11-20(14)26-4)23(2,3)19-10-15-8-13(12-24)6-7-16(15)21(19)22(17)25/h1,6-9,11H,10H2,2-4H3
InChIKeyNHSXRNCVIRCRSJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.03
Rot. Bonds1

About 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 159784155) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID159784155
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESC#Cc1cc2c(cc1OC)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C23H17NO2/c1-5-14-9-17-18(11-20(14)26-4)23(2,3)19-10-15-8-13(12-24)6-7-16(15)21(19)22(17)25/h1,6-9,11H,10H2,2-4H3
InChIKeyNHSXRNCVIRCRSJ-UHFFFAOYSA-N
XLogP4.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile with MolForge

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Related Compounds

2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
CID 167657843
(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
CID 149211222
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
8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
CID 147282975
2-bromo-8-methoxy-10,10-dimethyl-7-nitro-11H-benzo[b]fluoren-5-one
CID 149207171
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
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
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 153235398
7-ethyl-8-(4-hydroxyiminopiperidin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 160531350
7-ethenyl-10,10-dimethyl-8-morpholin-4-yl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147714157

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (CID 159784155) is 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is C#Cc1cc2c(cc1OC)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1.
What is the InChIKey of 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is NHSXRNCVIRCRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2/c1-5-14-9-17-18(11-20(14)26-4)23(2,3)19-10-15-8-13(12-24)6-7-16(15)21(19)22(17)25/h1,6-9,11H,10H2,2-4H3.
What are the key properties of 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 339.39 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 159784155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).