2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile

C12H13BrN4O — CID 107517458

IUPAC2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C12H13BrN4O/c13-10-2-1-4-15-11(10)12(18)17-8-6-16(5-3-14)7-9-17/h1-2,4H,5-9H2
InChIKeyRUSCNXATGABVBR-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.13
Rot. Bonds2

About 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 107517458) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID107517458
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C12H13BrN4O/c13-10-2-1-4-15-11(10)12(18)17-8-6-16(5-3-14)7-9-17/h1-2,4H,5-9H2
InChIKeyRUSCNXATGABVBR-UHFFFAOYSA-N
XLogP1.13
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720
(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid
CID 107517070
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
CID 114369476
2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 82829148
1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid
CID 107517094
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 103714855
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647685
1-(3-bromopyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107517086
2-[1-(3-bromopyridine-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 107517164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile (CID 107517458) is 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2ncccc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is RUSCNXATGABVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c13-10-2-1-4-15-11(10)12(18)17-8-6-16(5-3-14)7-9-17/h1-2,4H,5-9H2.
What are the key properties of 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 309.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 107517458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).