[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone

C16H21N3O4 — CID 75517498

IUPAC[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
SMILESCC1CC1C(=O)N1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O4/c1-11-8-13(11)16(21)18-6-4-17(5-7-18)15-9-12(10-20)2-3-14(15)19(22)23/h2-3,9,11,13,20H,4-8,10H2,1H3
InChIKeyXVLPQELVSYBDCM-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.39
Rot. Bonds4

About [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone

[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone (PubChem CID 75517498) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
PubChem CID75517498
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
SMILESCC1CC1C(=O)N1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N3O4/c1-11-8-13(11)16(21)18-6-4-17(5-7-18)15-9-12(10-20)2-3-14(15)19(22)23/h2-3,9,11,13,20H,4-8,10H2,1H3
InChIKeyXVLPQELVSYBDCM-UHFFFAOYSA-N
XLogP1.39
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
CID 133438806
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
CID 84597821
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[4-nitro-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methanol
CID 133438802
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407

Frequently Asked Questions

What is the IUPAC name of [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone?
The IUPAC name of [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone (CID 75517498) is [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone.
What is the SMILES notation for [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone?
The canonical SMILES for [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone is CC1CC1C(=O)N1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone?
The InChIKey is XVLPQELVSYBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11-8-13(11)16(21)18-6-4-17(5-7-18)15-9-12(10-20)2-3-14(15)19(22)23/h2-3,9,11,13,20H,4-8,10H2,1H3.
What are the key properties of [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone?
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone has a molecular weight of 319.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone is sourced from PubChem (CID 75517498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).