methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate

C17H13N5O2 — CID 137288120

IUPACmethyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate
SMILESCOC(=O)C(=[N+]=[N-])/C(=N\C#N)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13N5O2/c1-24-17(23)15(21-19)16(20-12-18)22(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3/b20-16+
InChIKeyHRDYJROINRWZPP-CAPFRKAQSA-N
MW319.32 g/mol
LogP2.55
Rot. Bonds4

About methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate

methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate (PubChem CID 137288120) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate
PubChem CID137288120
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Namemethyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate
SMILESCOC(=O)C(=[N+]=[N-])/C(=N\C#N)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13N5O2/c1-24-17(23)15(21-19)16(20-12-18)22(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3/b20-16+
InChIKeyHRDYJROINRWZPP-CAPFRKAQSA-N
XLogP2.55
TPSA102.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831
methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
bis[(1S)-1-phenylethyl] 2-diazopropanedioate
CID 100934348
methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate
CID 101171958
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
1,3-dimethoxy-1,3-diphenylurea
CID 141165239
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
CID 6331943
3-ethoxy-1,1-diphenylurea
CID 162373128
N-(2-hydroxyphenyl)-N-phenylacetamide
CID 72942625
methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate
CID 135869335

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate?
The IUPAC name of methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate (CID 137288120) is methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate.
What is the SMILES notation for methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate?
The canonical SMILES for methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate is COC(=O)C(=[N+]=[N-])/C(=N\C#N)N(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate?
The InChIKey is HRDYJROINRWZPP-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-24-17(23)15(21-19)16(20-12-18)22(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3/b20-16+.
What are the key properties of methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate?
methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate has a molecular weight of 319.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate is sourced from PubChem (CID 137288120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).