(4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate

C8H11ClN4O4 — CID 13920

IUPAC(4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate
SMILESNC(N)=[NH+]OCc1ccc(Cl)cc1.O=[N+]([O-])[O-]
InChIInChI=1S/C8H10ClN3O.NO3/c9-7-3-1-6(2-4-7)5-13-12-8(10)11;2-1(3)4/h1-4H,5H2,(H4,10,11,12);/q;-1/p+1
InChIKeyMHNBNXZSTNPUCD-UHFFFAOYSA-O
MW262.65 g/mol
LogP-1.11
Rot. Bonds3

About (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate

(4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate (PubChem CID 13920) has the molecular formula C8H11ClN4O4 and a molecular weight of 262.65 g/mol. Its IUPAC name is (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate.

Molecular Properties

Compound Name(4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate
PubChem CID13920
Molecular FormulaC8H11ClN4O4
Molecular Weight262.65 g/mol
Exact Mass262.05
IUPAC Name(4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate
SMILESNC(N)=[NH+]OCc1ccc(Cl)cc1.O=[N+]([O-])[O-]
InChIInChI=1S/C8H10ClN3O.NO3/c9-7-3-1-6(2-4-7)5-13-12-8(10)11;2-1(3)4/h1-4H,5H2,(H4,10,11,12);/q;-1/p+1
InChIKeyMHNBNXZSTNPUCD-UHFFFAOYSA-O
XLogP-1.11
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 5-1.11
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 (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate?
The IUPAC name of (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate (CID 13920) is (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate.
What is the SMILES notation for (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate?
The canonical SMILES for (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate is NC(N)=[NH+]OCc1ccc(Cl)cc1.O=[N+]([O-])[O-].
What is the InChIKey of (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate?
The InChIKey is MHNBNXZSTNPUCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10ClN3O.NO3/c9-7-3-1-6(2-4-7)5-13-12-8(10)11;2-1(3)4/h1-4H,5H2,(H4,10,11,12);/q;-1/p+1.
What are the key properties of (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate?
(4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate has a molecular weight of 262.65 g/mol, XLogP of -1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methoxy-(diaminomethylidene)azanium nitrate is sourced from PubChem (CID 13920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).