3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C11H10BrNO — CID 117383063

IUPAC3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1c(O)c(Br)cc2c1CCCC2
InChIInChI=1S/C11H10BrNO/c12-10-5-7-3-1-2-4-8(7)9(6-13)11(10)14/h5,14H,1-4H2
InChIKeySMDSYZZHVJJLCX-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.91
Rot. Bonds

About 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 117383063) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID117383063
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1c(O)c(Br)cc2c1CCCC2
InChIInChI=1S/C11H10BrNO/c12-10-5-7-3-1-2-4-8(7)9(6-13)11(10)14/h5,14H,1-4H2
InChIKeySMDSYZZHVJJLCX-UHFFFAOYSA-N
XLogP2.91
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 117383063) is 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is N#Cc1c(O)c(Br)cc2c1CCCC2.
What is the InChIKey of 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is SMDSYZZHVJJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c12-10-5-7-3-1-2-4-8(7)9(6-13)11(10)14/h5,14H,1-4H2.
What are the key properties of 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 117383063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).