2-bromo-2-(3-propylimidazol-4-yl)acetonitrile

C8H10BrN3 — CID 83085488

IUPAC2-bromo-2-(3-propylimidazol-4-yl)acetonitrile
SMILESCCCn1cncc1C(Br)C#N
InChIInChI=1S/C8H10BrN3/c1-2-3-12-6-11-5-8(12)7(9)4-10/h5-7H,2-3H2,1H3
InChIKeyDKMUDBMWHSOHEC-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.25
Rot. Bonds3

About 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile

2-bromo-2-(3-propylimidazol-4-yl)acetonitrile (PubChem CID 83085488) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(3-propylimidazol-4-yl)acetonitrile
PubChem CID83085488
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name2-bromo-2-(3-propylimidazol-4-yl)acetonitrile
SMILESCCCn1cncc1C(Br)C#N
InChIInChI=1S/C8H10BrN3/c1-2-3-12-6-11-5-8(12)7(9)4-10/h5-7H,2-3H2,1H3
InChIKeyDKMUDBMWHSOHEC-UHFFFAOYSA-N
XLogP2.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(3-propylimidazol-4-yl)acetonitrile
CID 66130812
2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile
CID 66131811
2-(4-methoxyanilino)-2-(3-propylimidazol-4-yl)acetonitrile
CID 66131417
1-[hydroxy-(3-propylimidazol-4-yl)methyl]cycloheptane-1-carbonitrile
CID 79126912
N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66130411
2-amino-1-(3-propylimidazol-4-yl)butan-1-ol
CID 66129932
N,N-diethyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66131396
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
ethane;5-methyl-1-propylimidazole
CID 143939633
N-(2,2-difluoroethyl)-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 115406189
3-propylimidazole-4-carboxylic acid
CID 45082087
(3,4-difluorophenyl)-(3-propylimidazol-4-yl)methanol
CID 66129636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile (CID 83085488) is 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile is CCCn1cncc1C(Br)C#N.
What is the InChIKey of 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile?
The InChIKey is DKMUDBMWHSOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3/c1-2-3-12-6-11-5-8(12)7(9)4-10/h5-7H,2-3H2,1H3.
What are the key properties of 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile?
2-bromo-2-(3-propylimidazol-4-yl)acetonitrile has a molecular weight of 228.09 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-propylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 83085488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).