4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile

C17H10Br2N2O — CID 124565560

IUPAC4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(C(=O)[C@H](Br)[C@H](Br)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H10Br2N2O/c18-15(13-5-1-11(9-20)2-6-13)16(19)17(22)14-7-3-12(10-21)4-8-14/h1-8,15-16H/t15-,16-/m1/s1
InChIKeyCVSRBDSLVKERTP-HZPDHXFCSA-N
MW418.09 g/mol
LogP4.51
Rot. Bonds4

About 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile

4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile (PubChem CID 124565560) has the molecular formula C17H10Br2N2O and a molecular weight of 418.09 g/mol. Its IUPAC name is 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
PubChem CID124565560
Molecular FormulaC17H10Br2N2O
Molecular Weight418.09 g/mol
Exact Mass415.92
IUPAC Name4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(C(=O)[C@H](Br)[C@H](Br)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H10Br2N2O/c18-15(13-5-1-11(9-20)2-6-13)16(19)17(22)14-7-3-12(10-21)4-8-14/h1-8,15-16H/t15-,16-/m1/s1
InChIKeyCVSRBDSLVKERTP-HZPDHXFCSA-N
XLogP4.51
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromopropanoyl)benzonitrile
CID 22563379
(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide
CID 7039397
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
4-cyanobenzoyl bromide
CID 22321969
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
4-(3-bromo-4-hydroxybutanoyl)benzonitrile
CID 67339749

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile (CID 124565560) is 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile is N#Cc1ccc(C(=O)[C@H](Br)[C@H](Br)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile?
The InChIKey is CVSRBDSLVKERTP-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H10Br2N2O/c18-15(13-5-1-11(9-20)2-6-13)16(19)17(22)14-7-3-12(10-21)4-8-14/h1-8,15-16H/t15-,16-/m1/s1.
What are the key properties of 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile?
4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile has a molecular weight of 418.09 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 124565560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).