1-nitro-1-phenylguanidine

C7H8N4O2 — CID 19805061

IUPAC1-nitro-1-phenylguanidine
SMILES[H]/N=C(\N)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C7H8N4O2/c8-7(9)10(11(12)13)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKeyPQXUSNYJJTUETQ-UHFFFAOYSA-N
MW180.17 g/mol
LogP0.58
Rot. Bonds2

About 1-nitro-1-phenylguanidine

1-nitro-1-phenylguanidine (PubChem CID 19805061) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-nitro-1-phenylguanidine.

Molecular Properties

Compound Name1-nitro-1-phenylguanidine
PubChem CID19805061
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name1-nitro-1-phenylguanidine
SMILES[H]/N=C(\N)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C7H8N4O2/c8-7(9)10(11(12)13)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKeyPQXUSNYJJTUETQ-UHFFFAOYSA-N
XLogP0.58
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-nitro-1-phenylguanidine?
The IUPAC name of 1-nitro-1-phenylguanidine (CID 19805061) is 1-nitro-1-phenylguanidine.
What is the SMILES notation for 1-nitro-1-phenylguanidine?
The canonical SMILES for 1-nitro-1-phenylguanidine is [H]/N=C(\N)N(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-nitro-1-phenylguanidine?
The InChIKey is PQXUSNYJJTUETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c8-7(9)10(11(12)13)6-4-2-1-3-5-6/h1-5H,(H3,8,9).
What are the key properties of 1-nitro-1-phenylguanidine?
1-nitro-1-phenylguanidine has a molecular weight of 180.17 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-1-phenylguanidine is sourced from PubChem (CID 19805061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).