(N-carbamimidoyl-4-cyanoanilino) nitrate

C8H7N5O3 — CID 142472268

IUPAC(N-carbamimidoyl-4-cyanoanilino) nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C8H7N5O3/c9-5-6-1-3-7(4-2-6)12(8(10)11)16-13(14)15/h1-4H,(H3,10,11)
InChIKeyXWUYGYPSICCJNA-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.38
Rot. Bonds3

About (N-carbamimidoyl-4-cyanoanilino) nitrate

(N-carbamimidoyl-4-cyanoanilino) nitrate (PubChem CID 142472268) has the molecular formula C8H7N5O3 and a molecular weight of 221.18 g/mol. Its IUPAC name is (N-carbamimidoyl-4-cyanoanilino) nitrate.

Molecular Properties

Compound Name(N-carbamimidoyl-4-cyanoanilino) nitrate
PubChem CID142472268
Molecular FormulaC8H7N5O3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name(N-carbamimidoyl-4-cyanoanilino) nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C8H7N5O3/c9-5-6-1-3-7(4-2-6)12(8(10)11)16-13(14)15/h1-4H,(H3,10,11)
InChIKeyXWUYGYPSICCJNA-UHFFFAOYSA-N
XLogP0.38
TPSA129.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.38
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-carbamimidoyl-4-cyanoanilino) nitrate?
The IUPAC name of (N-carbamimidoyl-4-cyanoanilino) nitrate (CID 142472268) is (N-carbamimidoyl-4-cyanoanilino) nitrate.
What is the SMILES notation for (N-carbamimidoyl-4-cyanoanilino) nitrate?
The canonical SMILES for (N-carbamimidoyl-4-cyanoanilino) nitrate is [H]/N=C(\N)N(O[N+](=O)[O-])c1ccc(C#N)cc1.
What is the InChIKey of (N-carbamimidoyl-4-cyanoanilino) nitrate?
The InChIKey is XWUYGYPSICCJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3/c9-5-6-1-3-7(4-2-6)12(8(10)11)16-13(14)15/h1-4H,(H3,10,11).
What are the key properties of (N-carbamimidoyl-4-cyanoanilino) nitrate?
(N-carbamimidoyl-4-cyanoanilino) nitrate has a molecular weight of 221.18 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-carbamimidoyl-4-cyanoanilino) nitrate is sourced from PubChem (CID 142472268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).