3-(1-bromoethoxy)propanenitrile

C5H8BrNO — CID 151174182

IUPAC3-(1-bromoethoxy)propanenitrile
SMILESCC(Br)OCCC#N
InChIInChI=1S/C5H8BrNO/c1-5(6)8-4-2-3-7/h5H,2,4H2,1H3
InChIKeyNCXJTXRUTNTINO-UHFFFAOYSA-N
MW178.03 g/mol
LogP1.66
Rot. Bonds3

About 3-(1-bromoethoxy)propanenitrile

3-(1-bromoethoxy)propanenitrile (PubChem CID 151174182) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is 3-(1-bromoethoxy)propanenitrile.

Molecular Properties

Compound Name3-(1-bromoethoxy)propanenitrile
PubChem CID151174182
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name3-(1-bromoethoxy)propanenitrile
SMILESCC(Br)OCCC#N
InChIInChI=1S/C5H8BrNO/c1-5(6)8-4-2-3-7/h5H,2,4H2,1H3
InChIKeyNCXJTXRUTNTINO-UHFFFAOYSA-N
XLogP1.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
3-methoxypropanenitrile
CID 161061289
2-cyanoethoxy-[di(propan-2-yl)amino]-dihydroxyphosphanium
CID 57227834
3-(1,2,3-trifluoropropoxy)propanenitrile
CID 175462226
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
ethane;3-methoxypropanenitrile
CID 142187534
2-cyanoethyl dipropan-2-yl phosphite
CID 22619650
3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile
CID 166871037
2-cyanoethoxy-hydroxy-dioxidophosphanium
CID 86622672
3-[chloro(methyl)phosphanyl]oxypropanenitrile
CID 20605747
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-methylperoxypropanenitrile
CID 22946466

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethoxy)propanenitrile?
The IUPAC name of 3-(1-bromoethoxy)propanenitrile (CID 151174182) is 3-(1-bromoethoxy)propanenitrile.
What is the SMILES notation for 3-(1-bromoethoxy)propanenitrile?
The canonical SMILES for 3-(1-bromoethoxy)propanenitrile is CC(Br)OCCC#N.
What is the InChIKey of 3-(1-bromoethoxy)propanenitrile?
The InChIKey is NCXJTXRUTNTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO/c1-5(6)8-4-2-3-7/h5H,2,4H2,1H3.
What are the key properties of 3-(1-bromoethoxy)propanenitrile?
3-(1-bromoethoxy)propanenitrile has a molecular weight of 178.03 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethoxy)propanenitrile is sourced from PubChem (CID 151174182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).