1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea

C3H8N10O5 — CID 17389492

IUPAC1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea
SMILESN/C(=N/[N+](=O)[O-])NNC(=O)NN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C3H8N10O5/c4-1(10-12(15)16)6-8-3(14)9-7-2(5)11-13(17)18/h(H3,4,6,10)(H3,5,7,11)(H2,8,9,14)
InChIKeyGRZDMVUAPNNBGC-UHFFFAOYSA-N
MW264.16 g/mol
LogP-3.69
Rot. Bonds2

About 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea

1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea (PubChem CID 17389492) has the molecular formula C3H8N10O5 and a molecular weight of 264.16 g/mol. Its IUPAC name is 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea.

Molecular Properties

Compound Name1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea
PubChem CID17389492
Molecular FormulaC3H8N10O5
Molecular Weight264.16 g/mol
Exact Mass264.07
IUPAC Name1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea
SMILESN/C(=N/[N+](=O)[O-])NNC(=O)NN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C3H8N10O5/c4-1(10-12(15)16)6-8-3(14)9-7-2(5)11-13(17)18/h(H3,4,6,10)(H3,5,7,11)(H2,8,9,14)
InChIKeyGRZDMVUAPNNBGC-UHFFFAOYSA-N
XLogP-3.69
TPSA228.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.16
LogP ≤ 5-3.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea?
The IUPAC name of 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea (CID 17389492) is 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea.
What is the SMILES notation for 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea?
The canonical SMILES for 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea is N/C(=N/[N+](=O)[O-])NNC(=O)NN/C(N)=N/[N+](=O)[O-].
What is the InChIKey of 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea?
The InChIKey is GRZDMVUAPNNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N10O5/c4-1(10-12(15)16)6-8-3(14)9-7-2(5)11-13(17)18/h(H3,4,6,10)(H3,5,7,11)(H2,8,9,14).
What are the key properties of 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea?
1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea has a molecular weight of 264.16 g/mol, XLogP of -3.69, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-N'-nitrocarbamimidoyl]amino]-3-[[(E)-N'-nitrocarbamimidoyl]amino]urea is sourced from PubChem (CID 17389492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).