[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol

C12H17N3O3 — CID 114057772

IUPAC[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(CO)c2)CC1
InChIInChI=1S/C12H17N3O3/c1-13-4-6-14(7-5-13)11-2-3-12(15(17)18)10(8-11)9-16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyBAZVIKBIAQXZTM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.84
Rot. Bonds3

About [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol

[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol (PubChem CID 114057772) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
PubChem CID114057772
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(CO)c2)CC1
InChIInChI=1S/C12H17N3O3/c1-13-4-6-14(7-5-13)11-2-3-12(15(17)18)10(8-11)9-16/h2-3,8,16H,4-7,9H2,1H3
InChIKeyBAZVIKBIAQXZTM-UHFFFAOYSA-N
XLogP0.84
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate
CID 151388441
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
CID 158677970
[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
CID 114057808
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
[2-amino-5-(4-methylpiperazin-1-yl)phenyl]methanol
CID 59473921
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
CID 139564494
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol
CID 71165211

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol?
The IUPAC name of [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol (CID 114057772) is [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol.
What is the SMILES notation for [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol?
The canonical SMILES for [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol is CN1CCN(c2ccc([N+](=O)[O-])c(CO)c2)CC1.
What is the InChIKey of [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol?
The InChIKey is BAZVIKBIAQXZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-13-4-6-14(7-5-13)11-2-3-12(15(17)18)10(8-11)9-16/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol?
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol has a molecular weight of 251.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol is sourced from PubChem (CID 114057772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).