3-bromo-2,4-dihydrochromene-3-carbonitrile

C10H8BrNO — CID 131107497

IUPAC3-bromo-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(Br)COc2ccccc2C1
InChIInChI=1S/C10H8BrNO/c11-10(6-12)5-8-3-1-2-4-9(8)13-7-10/h1-4H,5,7H2
InChIKeyQZBNKJJEFAFXOO-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.28
Rot. Bonds

About 3-bromo-2,4-dihydrochromene-3-carbonitrile

3-bromo-2,4-dihydrochromene-3-carbonitrile (PubChem CID 131107497) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 3-bromo-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-bromo-2,4-dihydrochromene-3-carbonitrile
PubChem CID131107497
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name3-bromo-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(Br)COc2ccccc2C1
InChIInChI=1S/C10H8BrNO/c11-10(6-12)5-8-3-1-2-4-9(8)13-7-10/h1-4H,5,7H2
InChIKeyQZBNKJJEFAFXOO-UHFFFAOYSA-N
XLogP2.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,4-dihydrochromene-3-carbonitrile;hydrochloride
CID 122164502
3-ethyl-2,4-dihydrochromene-3-carbonitrile
CID 65409375
3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
CID 83261180
3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 114277457
3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile
CID 79133030
3-methyl-2,4-dihydrochromen-3-ol
CID 71345229
(3S)-3-methyl-2,4-dihydrochromen-3-ol
CID 163222084
[(3R)-3-methyl-2,4-dihydrochromen-3-yl]methanol
CID 132962049
3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 79136294
3-(oxan-4-ylmethyl)-2,4-dihydrochromene-3-carbonitrile
CID 65406884
3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile
CID 113474696
3-prop-1-ynyl-2,4-dihydrochromen-3-ol
CID 130605047

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-bromo-2,4-dihydrochromene-3-carbonitrile (CID 131107497) is 3-bromo-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-bromo-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-bromo-2,4-dihydrochromene-3-carbonitrile is N#CC1(Br)COc2ccccc2C1.
What is the InChIKey of 3-bromo-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is QZBNKJJEFAFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-10(6-12)5-8-3-1-2-4-9(8)13-7-10/h1-4H,5,7H2.
What are the key properties of 3-bromo-2,4-dihydrochromene-3-carbonitrile?
3-bromo-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 131107497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).