ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate

C13H18N6O4 — CID 133185650

IUPACethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(N)=N/c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N6O4/c1-2-23-13(20)18-8-6-17(7-9-18)12(14)16-11-10(19(21)22)4-3-5-15-11/h3-5H,2,6-9H2,1H3,(H2,14,15,16)
InChIKeyNILVMEABDCMWDW-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.71
Rot. Bonds3

About ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 133185650) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID133185650
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Nameethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(N)=N/c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N6O4/c1-2-23-13(20)18-8-6-17(7-9-18)12(14)16-11-10(19(21)22)4-3-5-15-11/h3-5H,2,6-9H2,1H3,(H2,14,15,16)
InChIKeyNILVMEABDCMWDW-UHFFFAOYSA-N
XLogP0.71
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperidine-4-carboxamide
CID 100575509
4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100575531
4-(4-fluorophenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 133185705
N'-(3-nitro-2-pyridinyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 133185686
N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 100575243
ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 19911516
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate (CID 133185650) is ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(N)=N/c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is NILVMEABDCMWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-2-23-13(20)18-8-6-17(7-9-18)12(14)16-11-10(19(21)22)4-3-5-15-11/h3-5H,2,6-9H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 322.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 133185650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).