2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile

C14H17N3O3 — CID 107722008

IUPAC2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2ccc(O)cc2O)CC1
InChIInChI=1S/C14H17N3O3/c1-10(9-15)16-4-6-17(7-5-16)14(20)12-3-2-11(18)8-13(12)19/h2-3,8,10,18-19H,4-7H2,1H3
InChIKeyHSXGKUSMALKBBR-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.77
Rot. Bonds2

About 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile

2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 107722008) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile
PubChem CID107722008
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2ccc(O)cc2O)CC1
InChIInChI=1S/C14H17N3O3/c1-10(9-15)16-4-6-17(7-5-16)14(20)12-3-2-11(18)8-13(12)19/h2-3,8,10,18-19H,4-7H2,1H3
InChIKeyHSXGKUSMALKBBR-UHFFFAOYSA-N
XLogP0.77
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 107671430
2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337723
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337547
2-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337718
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337633
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile
CID 63337420
2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
CID 63337287
(2,4-dihydroxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104873383

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile (CID 107722008) is 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C(=O)c2ccc(O)cc2O)CC1.
What is the InChIKey of 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is HSXGKUSMALKBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(9-15)16-4-6-17(7-5-16)14(20)12-3-2-11(18)8-13(12)19/h2-3,8,10,18-19H,4-7H2,1H3.
What are the key properties of 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile?
2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 275.31 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 107722008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).