dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate

C17H16N2O4 — CID 163970914

IUPACdimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=N/c2ccccc2)c(C)c(C(=O)OC)c1
InChIInChI=1S/C17H16N2O4/c1-11-14(17(21)23-3)9-12(16(20)22-2)10-15(11)19-18-13-7-5-4-6-8-13/h4-10H,1-3H3/b19-18+
InChIKeySPXNZWWYLSSLOK-VHEBQXMUSA-N
MW312.33 g/mol
LogP3.98
Rot. Bonds4

About dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate

dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate (PubChem CID 163970914) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
PubChem CID163970914
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namedimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=N/c2ccccc2)c(C)c(C(=O)OC)c1
InChIInChI=1S/C17H16N2O4/c1-11-14(17(21)23-3)9-12(16(20)22-2)10-15(11)19-18-13-7-5-4-6-8-13/h4-10H,1-3H3/b19-18+
InChIKeySPXNZWWYLSSLOK-VHEBQXMUSA-N
XLogP3.98
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
methyl 4-hydroxy-1-methylnaphthalene-2-carboxylate
CID 20579934
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 2-benzoyloxy-5-[(4-hydroxyphenyl)diazenyl]benzoate
CID 140971167
(2-hydroxy-4-methyl-5-phenyldiazenylphenyl)-phenylmethanone
CID 3578467
methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
CID 117315602
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878
methyl 5-chloro-2-methyl-3-nitrosobenzoate
CID 123722314
N-(5-methyl-2-phenyldiazenylphenyl)acetamide
CID 154602849

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate (CID 163970914) is dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate is COC(=O)c1cc(/N=N/c2ccccc2)c(C)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate?
The InChIKey is SPXNZWWYLSSLOK-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-14(17(21)23-3)9-12(16(20)22-2)10-15(11)19-18-13-7-5-4-6-8-13/h4-10H,1-3H3/b19-18+.
What are the key properties of dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate?
dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate has a molecular weight of 312.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 163970914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).