7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile

C23H20BrNO2 — CID 149389991

IUPAC7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile
SMILESCOc1cc2c(cc1Br)CC1=C(Cc3cc(C#N)ccc31)C21CCOCC1
InChIInChI=1S/C23H20BrNO2/c1-26-22-12-19-16(11-21(22)24)9-18-17-3-2-14(13-25)8-15(17)10-20(18)23(19)4-6-27-7-5-23/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyYNIGOXRWWIOXDQ-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.94
Rot. Bonds1

About 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile

7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile (PubChem CID 149389991) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile.

Molecular Properties

Compound Name7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile
PubChem CID149389991
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile
SMILESCOc1cc2c(cc1Br)CC1=C(Cc3cc(C#N)ccc31)C21CCOCC1
InChIInChI=1S/C23H20BrNO2/c1-26-22-12-19-16(11-21(22)24)9-18-17-3-2-14(13-25)8-15(17)10-20(18)23(19)4-6-27-7-5-23/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyYNIGOXRWWIOXDQ-UHFFFAOYSA-N
XLogP4.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
The IUPAC name of 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile (CID 149389991) is 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile.
What is the SMILES notation for 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
The canonical SMILES for 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile is COc1cc2c(cc1Br)CC1=C(Cc3cc(C#N)ccc31)C21CCOCC1.
What is the InChIKey of 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
The InChIKey is YNIGOXRWWIOXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO2/c1-26-22-12-19-16(11-21(22)24)9-18-17-3-2-14(13-25)8-15(17)10-20(18)23(19)4-6-27-7-5-23/h2-3,8,11-12H,4-7,9-10H2,1H3.
What are the key properties of 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile?
7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile has a molecular weight of 422.32 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile is sourced from PubChem (CID 149389991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).