2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile

C15H10Br2N2O2 — CID 7159064

IUPAC2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1[C@H](Br)[C@H](Br)c1ccccc1
InChIInChI=1S/C15H10Br2N2O2/c16-14(10-4-2-1-3-5-10)15(17)13-7-6-12(19(20)21)8-11(13)9-18/h1-8,14-15H/t14-,15+/m1/s1
InChIKeyOSZGSUAGFFSIGF-CABCVRRESA-N
MW410.07 g/mol
LogP5.04
Rot. Bonds4

About 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile

2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile (PubChem CID 7159064) has the molecular formula C15H10Br2N2O2 and a molecular weight of 410.07 g/mol. Its IUPAC name is 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
PubChem CID7159064
Molecular FormulaC15H10Br2N2O2
Molecular Weight410.07 g/mol
Exact Mass407.91
IUPAC Name2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1[C@H](Br)[C@H](Br)c1ccccc1
InChIInChI=1S/C15H10Br2N2O2/c16-14(10-4-2-1-3-5-10)15(17)13-7-6-12(19(20)21)8-11(13)9-18/h1-8,14-15H/t14-,15+/m1/s1
InChIKeyOSZGSUAGFFSIGF-CABCVRRESA-N
XLogP5.04
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.07
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2R)-1,2-dibromo-2-[4-[(1R,2S)-1,2-dibromo-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 100805136
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
CID 115501705
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
2-cyano-4-nitrophenolate
CID 15373227
5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
CID 9340511
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915
5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 9025974
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile (CID 7159064) is 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1[C@H](Br)[C@H](Br)c1ccccc1.
What is the InChIKey of 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile?
The InChIKey is OSZGSUAGFFSIGF-CABCVRRESA-N. The full InChI is InChI=1S/C15H10Br2N2O2/c16-14(10-4-2-1-3-5-10)15(17)13-7-6-12(19(20)21)8-11(13)9-18/h1-8,14-15H/t14-,15+/m1/s1.
What are the key properties of 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile?
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile has a molecular weight of 410.07 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile is sourced from PubChem (CID 7159064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).