N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide

C8H17N9O4 — CID 137289293

IUPACN'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide
SMILESN/C(=N\[N+](=O)[O-])NCCN1CCN(N/C=N/[N+](=O)[O-])CC1
InChIInChI=1S/C8H17N9O4/c9-8(13-17(20)21)10-1-2-14-3-5-15(6-4-14)11-7-12-16(18)19/h7H,1-6H2,(H,11,12)(H3,9,10,13)
InChIKeyAKJWZLZULQINCM-UHFFFAOYSA-N
MW303.28 g/mol
LogP-2.58
Rot. Bonds7

About N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide

N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide (PubChem CID 137289293) has the molecular formula C8H17N9O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide.

Molecular Properties

Compound NameN'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide
PubChem CID137289293
Molecular FormulaC8H17N9O4
Molecular Weight303.28 g/mol
Exact Mass303.14
IUPAC NameN'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide
SMILESN/C(=N\[N+](=O)[O-])NCCN1CCN(N/C=N/[N+](=O)[O-])CC1
InChIInChI=1S/C8H17N9O4/c9-8(13-17(20)21)10-1-2-14-3-5-15(6-4-14)11-7-12-16(18)19/h7H,1-6H2,(H,11,12)(H3,9,10,13)
InChIKeyAKJWZLZULQINCM-UHFFFAOYSA-N
XLogP-2.58
TPSA167.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 5-2.58
H-Bond Donors ≤ 53
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-nitro-N-[4-[2-[(N'-nitrocarbamimidoyl)amino]ethyl]piperazin-1-yl]methanimidamide
CID 135532275
N'-nitro-N-[4-[2-[[(Z)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide
CID 135953224

Frequently Asked Questions

What is the IUPAC name of N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide?
The IUPAC name of N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide (CID 137289293) is N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide.
What is the SMILES notation for N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide?
The canonical SMILES for N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide is N/C(=N\[N+](=O)[O-])NCCN1CCN(N/C=N/[N+](=O)[O-])CC1.
What is the InChIKey of N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide?
The InChIKey is AKJWZLZULQINCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N9O4/c9-8(13-17(20)21)10-1-2-14-3-5-15(6-4-14)11-7-12-16(18)19/h7H,1-6H2,(H,11,12)(H3,9,10,13).
What are the key properties of N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide?
N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide has a molecular weight of 303.28 g/mol, XLogP of -2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-nitro-N-[4-[2-[[(E)-N'-nitrocarbamimidoyl]amino]ethyl]piperazin-1-yl]methanimidamide is sourced from PubChem (CID 137289293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).