(1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile

C10H8BrNO — CID 86700772

IUPAC(1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESN#Cc1ccc2c(c1Br)CC[C@@H]2O
InChIInChI=1S/C10H8BrNO/c11-10-6(5-12)1-2-7-8(10)3-4-9(7)13/h1-2,9,13H,3-4H2/t9-/m0/s1
InChIKeyZTMNMYJKPHAESR-VIFPVBQESA-N
MW238.08 g/mol
LogP2.30
Rot. Bonds

About (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile

(1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 86700772) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID86700772
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name(1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESN#Cc1ccc2c(c1Br)CC[C@@H]2O
InChIInChI=1S/C10H8BrNO/c11-10-6(5-12)1-2-7-8(10)3-4-9(7)13/h1-2,9,13H,3-4H2/t9-/m0/s1
InChIKeyZTMNMYJKPHAESR-VIFPVBQESA-N
XLogP2.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile (CID 86700772) is (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile is N#Cc1ccc2c(c1Br)CC[C@@H]2O.
What is the InChIKey of (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is ZTMNMYJKPHAESR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8BrNO/c11-10-6(5-12)1-2-7-8(10)3-4-9(7)13/h1-2,9,13H,3-4H2/t9-/m0/s1.
What are the key properties of (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile?
(1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-bromo-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 86700772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).