2-(3-nitrophenyl)guanidine

C7H8N4O2 — CID 15667866

IUPAC2-(3-nitrophenyl)guanidine
SMILESNC(N)=Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N4O2/c8-7(9)10-5-2-1-3-6(4-5)11(12)13/h1-4H,(H4,8,9,10)
InChIKeyJJBYIQPAELFTOD-UHFFFAOYSA-N
MW180.17 g/mol
LogP0.50
Rot. Bonds2

About 2-(3-nitrophenyl)guanidine

2-(3-nitrophenyl)guanidine (PubChem CID 15667866) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 2-(3-nitrophenyl)guanidine.

Molecular Properties

Compound Name2-(3-nitrophenyl)guanidine
PubChem CID15667866
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name2-(3-nitrophenyl)guanidine
SMILESNC(N)=Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N4O2/c8-7(9)10-5-2-1-3-6(4-5)11(12)13/h1-4H,(H4,8,9,10)
InChIKeyJJBYIQPAELFTOD-UHFFFAOYSA-N
XLogP0.50
TPSA107.54 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 ≤ 50.50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(3-nitrophenyl)diazene
CID 10858607
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide
CID 525880
2-(3-methoxyphenyl)guanidine;nitric acid
CID 67005874
2-(3-methylsulfonylphenyl)guanidine;nitric acid
CID 67269255
2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
1-azido-3-nitrobenzene;hydrofluoride
CID 161250805
(Z)-3-(3-nitrophenyl)iminoprop-1-en-1-amine
CID 154687570
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)guanidine?
The IUPAC name of 2-(3-nitrophenyl)guanidine (CID 15667866) is 2-(3-nitrophenyl)guanidine.
What is the SMILES notation for 2-(3-nitrophenyl)guanidine?
The canonical SMILES for 2-(3-nitrophenyl)guanidine is NC(N)=Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)guanidine?
The InChIKey is JJBYIQPAELFTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c8-7(9)10-5-2-1-3-6(4-5)11(12)13/h1-4H,(H4,8,9,10).
What are the key properties of 2-(3-nitrophenyl)guanidine?
2-(3-nitrophenyl)guanidine has a molecular weight of 180.17 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)guanidine is sourced from PubChem (CID 15667866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).