(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol

C13H18N4O5 — CID 133486152

IUPAC(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O5/c1-10(18)9-14-4-6-15(7-5-14)12-3-2-11(16(19)20)8-13(12)17(21)22/h2-3,8,10,18H,4-7,9H2,1H3/t10-/m1/s1
InChIKeyTXXBRCWWMXWDHW-SNVBAGLBSA-N
MW310.31 g/mol
LogP1.01
Rot. Bonds5

About (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol

(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 133486152) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
PubChem CID133486152
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O5/c1-10(18)9-14-4-6-15(7-5-14)12-3-2-11(16(19)20)8-13(12)17(21)22/h2-3,8,10,18H,4-7,9H2,1H3/t10-/m1/s1
InChIKeyTXXBRCWWMXWDHW-SNVBAGLBSA-N
XLogP1.01
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
CID 62775688
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine
CID 121004264
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol (CID 133486152) is (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol is C[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is TXXBRCWWMXWDHW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-10(18)9-14-4-6-15(7-5-14)12-3-2-11(16(19)20)8-13(12)17(21)22/h2-3,8,10,18H,4-7,9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 310.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 133486152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).