3-imino-6-nitroisoindol-1-amine

C8H6N4O2 — CID 173160935

IUPAC3-imino-6-nitroisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H6N4O2/c9-7-5-2-1-4(12(13)14)3-6(5)8(10)11-7/h1-3H,(H3,9,10,11)
InChIKeyCLAJYAXNHZTYSB-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.64
Rot. Bonds1

About 3-imino-6-nitroisoindol-1-amine

3-imino-6-nitroisoindol-1-amine (PubChem CID 173160935) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-imino-6-nitroisoindol-1-amine.

Molecular Properties

Compound Name3-imino-6-nitroisoindol-1-amine
PubChem CID173160935
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name3-imino-6-nitroisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H6N4O2/c9-7-5-2-1-4(12(13)14)3-6(5)8(10)11-7/h1-3H,(H3,9,10,11)
InChIKeyCLAJYAXNHZTYSB-UHFFFAOYSA-N
XLogP0.64
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

CID 102084661
CID 102084661
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7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
N-(2-amino-7-nitrofluoren-9-ylidene)hydroxylamine
CID 3921876
2-methanimidoyl-4-nitrophenolate
CID 6993247
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
2,6-dinitro-9H-fluorene
CID 3582885
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
CID 155135045

Frequently Asked Questions

What is the IUPAC name of 3-imino-6-nitroisoindol-1-amine?
The IUPAC name of 3-imino-6-nitroisoindol-1-amine (CID 173160935) is 3-imino-6-nitroisoindol-1-amine.
What is the SMILES notation for 3-imino-6-nitroisoindol-1-amine?
The canonical SMILES for 3-imino-6-nitroisoindol-1-amine is [H]/N=C1\N=C(N)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-imino-6-nitroisoindol-1-amine?
The InChIKey is CLAJYAXNHZTYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c9-7-5-2-1-4(12(13)14)3-6(5)8(10)11-7/h1-3H,(H3,9,10,11).
What are the key properties of 3-imino-6-nitroisoindol-1-amine?
3-imino-6-nitroisoindol-1-amine has a molecular weight of 190.16 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-6-nitroisoindol-1-amine is sourced from PubChem (CID 173160935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).