2-(4-methylphenyl)guanidine;nitric acid

C8H12N4O3 — CID 12910055

IUPAC2-(4-methylphenyl)guanidine;nitric acid
SMILESCc1ccc(N=C(N)N)cc1.O=[N+]([O-])O
InChIInChI=1S/C8H11N3.HNO3/c1-6-2-4-7(5-3-6)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H,2,3,4)
InChIKeyDXQHLTSWPRBXCA-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.55
Rot. Bonds1

About 2-(4-methylphenyl)guanidine;nitric acid

2-(4-methylphenyl)guanidine;nitric acid (PubChem CID 12910055) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(4-methylphenyl)guanidine;nitric acid.

Molecular Properties

Compound Name2-(4-methylphenyl)guanidine;nitric acid
PubChem CID12910055
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-(4-methylphenyl)guanidine;nitric acid
SMILESCc1ccc(N=C(N)N)cc1.O=[N+]([O-])O
InChIInChI=1S/C8H11N3.HNO3/c1-6-2-4-7(5-3-6)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H,2,3,4)
InChIKeyDXQHLTSWPRBXCA-UHFFFAOYSA-N
XLogP0.55
TPSA127.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.55
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)guanidine;nitric acid?
The IUPAC name of 2-(4-methylphenyl)guanidine;nitric acid (CID 12910055) is 2-(4-methylphenyl)guanidine;nitric acid.
What is the SMILES notation for 2-(4-methylphenyl)guanidine;nitric acid?
The canonical SMILES for 2-(4-methylphenyl)guanidine;nitric acid is Cc1ccc(N=C(N)N)cc1.O=[N+]([O-])O.
What is the InChIKey of 2-(4-methylphenyl)guanidine;nitric acid?
The InChIKey is DXQHLTSWPRBXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3.HNO3/c1-6-2-4-7(5-3-6)11-8(9)10;2-1(3)4/h2-5H,1H3,(H4,9,10,11);(H,2,3,4).
What are the key properties of 2-(4-methylphenyl)guanidine;nitric acid?
2-(4-methylphenyl)guanidine;nitric acid has a molecular weight of 212.21 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)guanidine;nitric acid is sourced from PubChem (CID 12910055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).