diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate

C11H15N5O4 — CID 139059884

IUPACdiaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate
SMILESCC(C)=N[NH+]=C(N)N.O=C([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.C4H10N4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(2)7-8-4(5)6/h1-4H,(H,9,10);1-2H3,(H4,5,6,8)
InChIKeyFRYFPTFQAYRRQH-UHFFFAOYSA-N
MW281.27 g/mol
LogP-2.31
Rot. Bonds3

About diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate

diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate (PubChem CID 139059884) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate.

Molecular Properties

Compound Namediaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate
PubChem CID139059884
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Namediaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate
SMILESCC(C)=N[NH+]=C(N)N.O=C([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.C4H10N4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(2)7-8-4(5)6/h1-4H,(H,9,10);1-2H3,(H4,5,6,8)
InChIKeyFRYFPTFQAYRRQH-UHFFFAOYSA-N
XLogP-2.31
TPSA161.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(propan-2-ylideneamino)azanium;2-nitrobenzoate?
The IUPAC name of diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate (CID 139059884) is diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate.
What is the SMILES notation for diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate?
The canonical SMILES for diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate is CC(C)=N[NH+]=C(N)N.O=C([O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate?
The InChIKey is FRYFPTFQAYRRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C4H10N4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(2)7-8-4(5)6/h1-4H,(H,9,10);1-2H3,(H4,5,6,8).
What are the key properties of diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate?
diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate has a molecular weight of 281.27 g/mol, XLogP of -2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate is sourced from PubChem (CID 139059884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).