[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride

C15H16ClN3O2 — CID 86695989

IUPAC[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
SMILESCOC(=O)c1ccc(/N=N/c2ccc(C[NH3+])cc2)cc1.[Cl-]
InChIInChI=1S/C15H15N3O2.ClH/c1-20-15(19)12-4-8-14(9-5-12)18-17-13-6-2-11(10-16)3-7-13;/h2-9H,10,16H2,1H3;1H/b18-17+;
InChIKeyZHHWZASTDGRLBL-ZAGWXBKKSA-N
MW305.77 g/mol
LogP-0.37
Rot. Bonds4

About [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride

[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride (PubChem CID 86695989) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride.

Molecular Properties

Compound Name[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
PubChem CID86695989
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
SMILESCOC(=O)c1ccc(/N=N/c2ccc(C[NH3+])cc2)cc1.[Cl-]
InChIInChI=1S/C15H15N3O2.ClH/c1-20-15(19)12-4-8-14(9-5-12)18-17-13-6-2-11(10-16)3-7-13;/h2-9H,10,16H2,1H3;1H/b18-17+;
InChIKeyZHHWZASTDGRLBL-ZAGWXBKKSA-N
XLogP-0.37
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(sulfinylamino)benzoate
CID 13212869
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate
CID 177445154
[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride?
The IUPAC name of [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride (CID 86695989) is [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride.
What is the SMILES notation for [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride?
The canonical SMILES for [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride is COC(=O)c1ccc(/N=N/c2ccc(C[NH3+])cc2)cc1.[Cl-].
What is the InChIKey of [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride?
The InChIKey is ZHHWZASTDGRLBL-ZAGWXBKKSA-N. The full InChI is InChI=1S/C15H15N3O2.ClH/c1-20-15(19)12-4-8-14(9-5-12)18-17-13-6-2-11(10-16)3-7-13;/h2-9H,10,16H2,1H3;1H/b18-17+;.
What are the key properties of [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride?
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride has a molecular weight of 305.77 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride is sourced from PubChem (CID 86695989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).