3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one

C14H19N3O5 — CID 112720332

IUPAC3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H19N3O5/c1-22-12-9-10(8-11(14(12)19)17(20)21)2-3-13(18)16-6-4-15-5-7-16/h8-9,15,19H,2-7H2,1H3
InChIKeyLTZWTOVZWYINEG-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.67
Rot. Bonds5

About 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 112720332) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
PubChem CID112720332
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(CCC(=O)N2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H19N3O5/c1-22-12-9-10(8-11(14(12)19)17(20)21)2-3-13(18)16-6-4-15-5-7-16/h8-9,15,19H,2-7H2,1H3
InChIKeyLTZWTOVZWYINEG-UHFFFAOYSA-N
XLogP0.67
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol
CID 116987626
3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954647
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one (CID 112720332) is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one is COc1cc(CCC(=O)N2CCNCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is LTZWTOVZWYINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-22-12-9-10(8-11(14(12)19)17(20)21)2-3-13(18)16-6-4-15-5-7-16/h8-9,15,19H,2-7H2,1H3.
What are the key properties of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one?
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 309.32 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 112720332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).