diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium

C8H8N5O3+ — CID 4206747

IUPACdiaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium
SMILESNC(N)=[NH+]c1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C8H7N5O3/c9-7(10)12-8-11-5-3-4(13(14)15)1-2-6(5)16-8/h1-3H,(H4,9,10,11,12)/p+1
InChIKeyNIFGELXGXJWBEK-UHFFFAOYSA-O
MW222.18 g/mol
LogP-1.28
Rot. Bonds2

About diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium

diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium (PubChem CID 4206747) has the molecular formula C8H8N5O3+ and a molecular weight of 222.18 g/mol. Its IUPAC name is diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium.

Molecular Properties

Compound Namediaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium
PubChem CID4206747
Molecular FormulaC8H8N5O3+
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Namediaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium
SMILESNC(N)=[NH+]c1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C8H7N5O3/c9-7(10)12-8-11-5-3-4(13(14)15)1-2-6(5)16-8/h1-3H,(H4,9,10,11,12)/p+1
InChIKeyNIFGELXGXJWBEK-UHFFFAOYSA-O
XLogP-1.28
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium?
The IUPAC name of diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium (CID 4206747) is diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium.
What is the SMILES notation for diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium?
The canonical SMILES for diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium is NC(N)=[NH+]c1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium?
The InChIKey is NIFGELXGXJWBEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N5O3/c9-7(10)12-8-11-5-3-4(13(14)15)1-2-6(5)16-8/h1-3H,(H4,9,10,11,12)/p+1.
What are the key properties of diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium?
diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium has a molecular weight of 222.18 g/mol, XLogP of -1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-(5-nitro-1,3-benzoxazol-2-yl)azanium is sourced from PubChem (CID 4206747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).