3-bromo-4-(3-bromopropyl)benzonitrile

C10H9Br2N — CID 130849742

IUPAC3-bromo-4-(3-bromopropyl)benzonitrile
SMILESN#Cc1ccc(CCCBr)c(Br)c1
InChIInChI=1S/C10H9Br2N/c11-5-1-2-9-4-3-8(7-13)6-10(9)12/h3-4,6H,1-2,5H2
InChIKeyLVQOYTQPIAWAEF-UHFFFAOYSA-N
MW303.00 g/mol
LogP3.65
Rot. Bonds3

About 3-bromo-4-(3-bromopropyl)benzonitrile

3-bromo-4-(3-bromopropyl)benzonitrile (PubChem CID 130849742) has the molecular formula C10H9Br2N and a molecular weight of 303.00 g/mol. Its IUPAC name is 3-bromo-4-(3-bromopropyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-bromopropyl)benzonitrile
PubChem CID130849742
Molecular FormulaC10H9Br2N
Molecular Weight303.00 g/mol
Exact Mass300.91
IUPAC Name3-bromo-4-(3-bromopropyl)benzonitrile
SMILESN#Cc1ccc(CCCBr)c(Br)c1
InChIInChI=1S/C10H9Br2N/c11-5-1-2-9-4-3-8(7-13)6-10(9)12/h3-4,6H,1-2,5H2
InChIKeyLVQOYTQPIAWAEF-UHFFFAOYSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.00
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
4-(aminooxymethyl)-3-bromobenzonitrile
CID 130051911
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109
[3-bromo-4-(3-bromopropyl)phenyl]methanol
CID 134625359
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
4-(2-bromoethyl)-3-iodobenzonitrile
CID 174450603
3-bromo-4-iodobenzonitrile
CID 26598355
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
CID 166609655
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
4-amino-2-(3-bromopropyl)benzonitrile
CID 131010342

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-bromopropyl)benzonitrile?
The IUPAC name of 3-bromo-4-(3-bromopropyl)benzonitrile (CID 130849742) is 3-bromo-4-(3-bromopropyl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-bromopropyl)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-bromopropyl)benzonitrile is N#Cc1ccc(CCCBr)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-bromopropyl)benzonitrile?
The InChIKey is LVQOYTQPIAWAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N/c11-5-1-2-9-4-3-8(7-13)6-10(9)12/h3-4,6H,1-2,5H2.
What are the key properties of 3-bromo-4-(3-bromopropyl)benzonitrile?
3-bromo-4-(3-bromopropyl)benzonitrile has a molecular weight of 303.00 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-bromopropyl)benzonitrile is sourced from PubChem (CID 130849742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).