2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile

C14H17N3O2 — CID 82829148

IUPAC2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1c(O)cccc1C(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C14H17N3O2/c1-11-12(3-2-4-13(11)18)14(19)17-9-7-16(6-5-15)8-10-17/h2-4,18H,6-10H2,1H3
InChIKeyMOUQQAXALOBNMK-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.98
Rot. Bonds2

About 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile

2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 82829148) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID82829148
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1c(O)cccc1C(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C14H17N3O2/c1-11-12(3-2-4-13(11)18)14(19)17-9-7-16(6-5-15)8-10-17/h2-4,18H,6-10H2,1H3
InChIKeyMOUQQAXALOBNMK-UHFFFAOYSA-N
XLogP0.98
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
[4-(cyclopropylmethyl)piperazin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829563
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
(3-hydroxy-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 82828823
2-[4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 103718195
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 107517458
2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 63336634
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
CID 114369476
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
(3,4-dihydroxypyrrolidin-1-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 106669828
1-(3-hydroxy-2-methylbenzoyl)piperidine-3-carbonitrile
CID 82829465

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile (CID 82829148) is 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile is Cc1c(O)cccc1C(=O)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is MOUQQAXALOBNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-12(3-2-4-13(11)18)14(19)17-9-7-16(6-5-15)8-10-17/h2-4,18H,6-10H2,1H3.
What are the key properties of 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 82829148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).