2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol

C14H19N3O3 — CID 171284855

IUPAC2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([C@@H](C2CC2)N2CCNCC2)c1
InChIInChI=1S/C14H19N3O3/c18-13-4-3-11(17(19)20)9-12(13)14(10-1-2-10)16-7-5-15-6-8-16/h3-4,9-10,14-15,18H,1-2,5-8H2/t14-/m1/s1
InChIKeyVRJVLILYZRTPKJ-CQSZACIVSA-N
MW277.32 g/mol
LogP1.66
Rot. Bonds4

About 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol

2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol (PubChem CID 171284855) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
PubChem CID171284855
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([C@@H](C2CC2)N2CCNCC2)c1
InChIInChI=1S/C14H19N3O3/c18-13-4-3-11(17(19)20)9-12(13)14(10-1-2-10)16-7-5-15-6-8-16/h3-4,9-10,14-15,18H,1-2,5-8H2/t14-/m1/s1
InChIKeyVRJVLILYZRTPKJ-CQSZACIVSA-N
XLogP1.66
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171291272
1-[(S)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171278647
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305743
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171275894
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171274651

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol?
The IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol (CID 171284855) is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c([C@@H](C2CC2)N2CCNCC2)c1.
What is the InChIKey of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol?
The InChIKey is VRJVLILYZRTPKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-13-4-3-11(17(19)20)9-12(13)14(10-1-2-10)16-7-5-15-6-8-16/h3-4,9-10,14-15,18H,1-2,5-8H2/t14-/m1/s1.
What are the key properties of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol?
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol has a molecular weight of 277.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol is sourced from PubChem (CID 171284855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).