4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile

C11H8BrNO — CID 130038627

IUPAC4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile
SMILESN#Cc1cc(Br)c2c(c1)C(=O)CCC2
InChIInChI=1S/C11H8BrNO/c12-10-5-7(6-13)4-9-8(10)2-1-3-11(9)14/h4-5H,1-3H2
InChIKeyLWUPWPNYFDJXIQ-UHFFFAOYSA-N
MW250.09 g/mol
LogP2.84
Rot. Bonds

About 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile

4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile (PubChem CID 130038627) has the molecular formula C11H8BrNO and a molecular weight of 250.09 g/mol. Its IUPAC name is 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile
PubChem CID130038627
Molecular FormulaC11H8BrNO
Molecular Weight250.09 g/mol
Exact Mass248.98
IUPAC Name4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile
SMILESN#Cc1cc(Br)c2c(c1)C(=O)CCC2
InChIInChI=1S/C11H8BrNO/c12-10-5-7(6-13)4-9-8(10)2-1-3-11(9)14/h4-5H,1-3H2
InChIKeyLWUPWPNYFDJXIQ-UHFFFAOYSA-N
XLogP2.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-iodo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile
CID 130038705
4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile
CID 19364866
5-bromo-6,7-difluoro-3,4-dihydro-2H-naphthalen-1-one
CID 171787843
7-bromo-3-oxo-1,2-dihydroindene-5-carboxamide
CID 130038915
4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile
CID 10261369
1-methoxy-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 15947347
3-bromo-1,6,7,8-tetrahydroquinoline-2,5-dione
CID 28811865
1-bromo-7,8-dihydro-6H-isoquinolin-5-one
CID 130116533
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
3-bromo-4-fluoro-5-hydroxybenzonitrile
CID 131117980
5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 71371462
6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one
CID 62730597

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
The IUPAC name of 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile (CID 130038627) is 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile.
What is the SMILES notation for 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
The canonical SMILES for 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile is N#Cc1cc(Br)c2c(c1)C(=O)CCC2.
What is the InChIKey of 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
The InChIKey is LWUPWPNYFDJXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO/c12-10-5-7(6-13)4-9-8(10)2-1-3-11(9)14/h4-5H,1-3H2.
What are the key properties of 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile?
4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile has a molecular weight of 250.09 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-oxo-6,7-dihydro-5H-naphthalene-2-carbonitrile is sourced from PubChem (CID 130038627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).