3-(5-bromo-2-nitrophenyl)propanenitrile

C9H7BrN2O2 — CID 130898075

IUPAC3-(5-bromo-2-nitrophenyl)propanenitrile
SMILESN#CCCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN2O2/c10-8-3-4-9(12(13)14)7(6-8)2-1-5-11/h3-4,6H,1-2H2
InChIKeyYSAPRMZOQVUWIQ-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.81
Rot. Bonds3

About 3-(5-bromo-2-nitrophenyl)propanenitrile

3-(5-bromo-2-nitrophenyl)propanenitrile (PubChem CID 130898075) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-(5-bromo-2-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-nitrophenyl)propanenitrile
PubChem CID130898075
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name3-(5-bromo-2-nitrophenyl)propanenitrile
SMILESN#CCCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN2O2/c10-8-3-4-9(12(13)14)7(6-8)2-1-5-11/h3-4,6H,1-2H2
InChIKeyYSAPRMZOQVUWIQ-UHFFFAOYSA-N
XLogP2.81
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
2-[(5-bromo-2-nitrophenyl)methyl]pyridine
CID 158574043
[5-(5-bromo-2-nitrophenyl)-2-methylpentan-2-yl]-hydroxy-dimethylsilane
CID 71072364
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851041
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile
CID 134622219

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitrophenyl)propanenitrile?
The IUPAC name of 3-(5-bromo-2-nitrophenyl)propanenitrile (CID 130898075) is 3-(5-bromo-2-nitrophenyl)propanenitrile.
What is the SMILES notation for 3-(5-bromo-2-nitrophenyl)propanenitrile?
The canonical SMILES for 3-(5-bromo-2-nitrophenyl)propanenitrile is N#CCCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-2-nitrophenyl)propanenitrile?
The InChIKey is YSAPRMZOQVUWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-8-3-4-9(12(13)14)7(6-8)2-1-5-11/h3-4,6H,1-2H2.
What are the key properties of 3-(5-bromo-2-nitrophenyl)propanenitrile?
3-(5-bromo-2-nitrophenyl)propanenitrile has a molecular weight of 255.07 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitrophenyl)propanenitrile is sourced from PubChem (CID 130898075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).