1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine

C8H10N6O2 — CID 20882

IUPAC1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N6O2/c9-7(10)13-8(11)12-5-2-1-3-6(4-5)14(15)16/h1-4H,(H6,9,10,11,12,13)
InChIKeyWEOIHIYCKWSSBW-UHFFFAOYSA-N
MW222.21 g/mol
LogP-0.19
Rot. Bonds2

About 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine

1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine (PubChem CID 20882) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine
PubChem CID20882
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N6O2/c9-7(10)13-8(11)12-5-2-1-3-6(4-5)14(15)16/h1-4H,(H6,9,10,11,12,13)
InChIKeyWEOIHIYCKWSSBW-UHFFFAOYSA-N
XLogP-0.19
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-0.19
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 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine (CID 20882) is 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine is NC(N)=N/C(N)=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine?
The InChIKey is WEOIHIYCKWSSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c9-7(10)13-8(11)12-5-2-1-3-6(4-5)14(15)16/h1-4H,(H6,9,10,11,12,13).
What are the key properties of 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine?
1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine has a molecular weight of 222.21 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(3-nitrophenyl)guanidine is sourced from PubChem (CID 20882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).