2-(2-bromo-4-nitrophenyl)propanedinitrile

C9H4BrN3O2 — CID 152983541

IUPAC2-(2-bromo-4-nitrophenyl)propanedinitrile
SMILESN#CC(C#N)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H4BrN3O2/c10-9-3-7(13(14)15)1-2-8(9)6(4-11)5-12/h1-3,6H
InChIKeyUUVXMCDWTPQIEL-UHFFFAOYSA-N
MW266.05 g/mol
LogP2.49
Rot. Bonds2

About 2-(2-bromo-4-nitrophenyl)propanedinitrile

2-(2-bromo-4-nitrophenyl)propanedinitrile (PubChem CID 152983541) has the molecular formula C9H4BrN3O2 and a molecular weight of 266.05 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenyl)propanedinitrile
PubChem CID152983541
Molecular FormulaC9H4BrN3O2
Molecular Weight266.05 g/mol
Exact Mass264.95
IUPAC Name2-(2-bromo-4-nitrophenyl)propanedinitrile
SMILESN#CC(C#N)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H4BrN3O2/c10-9-3-7(13(14)15)1-2-8(9)6(4-11)5-12/h1-3,6H
InChIKeyUUVXMCDWTPQIEL-UHFFFAOYSA-N
XLogP2.49
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.05
LogP ≤ 52.49
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

1-bromo-2-(dibromomethyl)-4-nitrobenzene
CID 56647182
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
CID 104571669
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3-(2-bromo-4-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197434
2-bromo-1-(diazonioamino)-4-nitrobenzene
CID 151722653
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
CID 7159064
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenyl)propanedinitrile?
The IUPAC name of 2-(2-bromo-4-nitrophenyl)propanedinitrile (CID 152983541) is 2-(2-bromo-4-nitrophenyl)propanedinitrile.
What is the SMILES notation for 2-(2-bromo-4-nitrophenyl)propanedinitrile?
The canonical SMILES for 2-(2-bromo-4-nitrophenyl)propanedinitrile is N#CC(C#N)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2-bromo-4-nitrophenyl)propanedinitrile?
The InChIKey is UUVXMCDWTPQIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrN3O2/c10-9-3-7(13(14)15)1-2-8(9)6(4-11)5-12/h1-3,6H.
What are the key properties of 2-(2-bromo-4-nitrophenyl)propanedinitrile?
2-(2-bromo-4-nitrophenyl)propanedinitrile has a molecular weight of 266.05 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenyl)propanedinitrile is sourced from PubChem (CID 152983541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).