N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide

C12H17N5O3 — CID 76935346

IUPACN'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
SMILESCN1CCN(c2ccc(C(N)=NO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O3/c1-15-4-6-16(7-5-15)10-3-2-9(12(13)14-18)8-11(10)17(19)20/h2-3,8,18H,4-7H2,1H3,(H2,13,14)
InChIKeyBLNHHSKURAPUNY-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.44
Rot. Bonds3

About N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide

N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide (PubChem CID 76935346) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
PubChem CID76935346
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC NameN'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
SMILESCN1CCN(c2ccc(C(N)=NO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O3/c1-15-4-6-16(7-5-15)10-3-2-9(12(13)14-18)8-11(10)17(19)20/h2-3,8,18H,4-7H2,1H3,(H2,13,14)
InChIKeyBLNHHSKURAPUNY-UHFFFAOYSA-N
XLogP0.44
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935316
4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 106669692
3-fluoro-N'-hydroxy-4-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 43658121
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-(4-bromopyrazol-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 55037069
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
CID 108740637
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide (CID 76935346) is N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide is CN1CCN(c2ccc(C(N)=NO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide?
The InChIKey is BLNHHSKURAPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-15-4-6-16(7-5-15)10-3-2-9(12(13)14-18)8-11(10)17(19)20/h2-3,8,18H,4-7H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide has a molecular weight of 279.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).