[2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate

C18H16N4O4 — CID 87908892

IUPAC[2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate
SMILESN#CCC(=O)OCC(Cc1ccccc1)/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c19-11-10-18(23)26-13-16(12-14-4-2-1-3-5-14)21-20-15-6-8-17(9-7-15)22(24)25/h1-9,16H,10,12-13H2/b21-20+
InChIKeyNQEZCSBCRFVILQ-QZQOTICOSA-N
MW352.35 g/mol
LogP3.75
Rot. Bonds8

About [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate

[2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate (PubChem CID 87908892) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate.

Molecular Properties

Compound Name[2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate
PubChem CID87908892
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate
SMILESN#CCC(=O)OCC(Cc1ccccc1)/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c19-11-10-18(23)26-13-16(12-14-4-2-1-3-5-14)21-20-15-6-8-17(9-7-15)22(24)25/h1-9,16H,10,12-13H2/b21-20+
InChIKeyNQEZCSBCRFVILQ-QZQOTICOSA-N
XLogP3.75
TPSA117.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
benzyl 2-cyanoacetate
CID 560818
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
(4-nitrophenyl)-phenyldiazene
CID 17222
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
2-[(4-nitrophenyl)diazenyl]propanoic acid
CID 91000303
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)-[(R)-phenoxy(phenyl)methyl]diazene
CID 7088618
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009

Frequently Asked Questions

What is the IUPAC name of [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate?
The IUPAC name of [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate (CID 87908892) is [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate.
What is the SMILES notation for [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate?
The canonical SMILES for [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate is N#CCC(=O)OCC(Cc1ccccc1)/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate?
The InChIKey is NQEZCSBCRFVILQ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-11-10-18(23)26-13-16(12-14-4-2-1-3-5-14)21-20-15-6-8-17(9-7-15)22(24)25/h1-9,16H,10,12-13H2/b21-20+.
What are the key properties of [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate?
[2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate has a molecular weight of 352.35 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate is sourced from PubChem (CID 87908892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).