2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine

C9H12N8O4 — CID 18621880

IUPAC2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine
SMILESN/C(=N\Cc1cccc(/N=C(\N)N[N+](=O)[O-])c1)N[N+](=O)[O-]
InChIInChI=1S/C9H12N8O4/c10-8(14-16(18)19)12-5-6-2-1-3-7(4-6)13-9(11)15-17(20)21/h1-4H,5H2,(H3,10,12,14)(H3,11,13,15)
InChIKeyOSGKHYVLBQWWLF-UHFFFAOYSA-N
MW296.25 g/mol
LogP-0.99
Rot. Bonds5

About 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine

2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine (PubChem CID 18621880) has the molecular formula C9H12N8O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine
PubChem CID18621880
Molecular FormulaC9H12N8O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine
SMILESN/C(=N\Cc1cccc(/N=C(\N)N[N+](=O)[O-])c1)N[N+](=O)[O-]
InChIInChI=1S/C9H12N8O4/c10-8(14-16(18)19)12-5-6-2-1-3-7(4-6)13-9(11)15-17(20)21/h1-4H,5H2,(H3,10,12,14)(H3,11,13,15)
InChIKeyOSGKHYVLBQWWLF-UHFFFAOYSA-N
XLogP-0.99
TPSA187.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

1-nitro-2-(pyridin-4-ylmethyl)guanidine
CID 13382812
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
2-(3-nitrophenyl)guanidine
CID 15667866
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721212
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
1-amino-2-[(3-methylphenyl)methyl]guanidine
CID 64868829
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247
2-[[3-[[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]methyl]phenyl]methyl]-1-[2-(dimethylamino)ethyl]guanidine
CID 10793911
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine?
The IUPAC name of 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine (CID 18621880) is 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine.
What is the SMILES notation for 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine?
The canonical SMILES for 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine is N/C(=N\Cc1cccc(/N=C(\N)N[N+](=O)[O-])c1)N[N+](=O)[O-].
What is the InChIKey of 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine?
The InChIKey is OSGKHYVLBQWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8O4/c10-8(14-16(18)19)12-5-6-2-1-3-7(4-6)13-9(11)15-17(20)21/h1-4H,5H2,(H3,10,12,14)(H3,11,13,15).
What are the key properties of 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine?
2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine has a molecular weight of 296.25 g/mol, XLogP of -0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino(nitramido)methylidene]amino]methyl]phenyl]-1-nitroguanidine is sourced from PubChem (CID 18621880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).