5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile

C13H7BrN2O2S — CID 115501636

IUPAC5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
SMILESN#Cc1cc(Sc2cccc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrN2O2S/c14-10-2-1-3-11(7-10)19-12-4-5-13(16(17)18)9(6-12)8-15/h1-7H
InChIKeyNIMSWCUPWORIKV-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.38
Rot. Bonds3

About 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile

5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile (PubChem CID 115501636) has the molecular formula C13H7BrN2O2S and a molecular weight of 335.18 g/mol. Its IUPAC name is 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
PubChem CID115501636
Molecular FormulaC13H7BrN2O2S
Molecular Weight335.18 g/mol
Exact Mass333.94
IUPAC Name5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
SMILESN#Cc1cc(Sc2cccc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrN2O2S/c14-10-2-1-3-11(7-10)19-12-4-5-13(16(17)18)9(6-12)8-15/h1-7H
InChIKeyNIMSWCUPWORIKV-UHFFFAOYSA-N
XLogP4.38
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
5-(2-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501609
3-(3-bromophenyl)sulfanyl-5-nitroaniline
CID 80889044
4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
CID 63801892
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
CID 11011052
5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile
CID 626769
5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile
CID 115501633
1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
CID 91878194
5-amino-2-nitrobenzonitrile
CID 53400683
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115501647

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile?
The IUPAC name of 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile (CID 115501636) is 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile is N#Cc1cc(Sc2cccc(Br)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile?
The InChIKey is NIMSWCUPWORIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O2S/c14-10-2-1-3-11(7-10)19-12-4-5-13(16(17)18)9(6-12)8-15/h1-7H.
What are the key properties of 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile?
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile has a molecular weight of 335.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile is sourced from PubChem (CID 115501636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).