7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile

C11H10BrNO — CID 117383062

IUPAC7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCOc1c(C#N)cc2c(c1Br)CCC2
InChIInChI=1S/C11H10BrNO/c1-14-11-8(6-13)5-7-3-2-4-9(7)10(11)12/h5H,2-4H2,1H3
InChIKeyNCKFJSZOAWOHBK-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.82
Rot. Bonds1

About 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile

7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 117383062) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID117383062
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCOc1c(C#N)cc2c(c1Br)CCC2
InChIInChI=1S/C11H10BrNO/c1-14-11-8(6-13)5-7-3-2-4-9(7)10(11)12/h5H,2-4H2,1H3
InChIKeyNCKFJSZOAWOHBK-UHFFFAOYSA-N
XLogP2.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile (CID 117383062) is 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile is COc1c(C#N)cc2c(c1Br)CCC2.
What is the InChIKey of 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is NCKFJSZOAWOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-14-11-8(6-13)5-7-3-2-4-9(7)10(11)12/h5H,2-4H2,1H3.
What are the key properties of 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile?
7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 117383062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).