[4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate

C18H16N4O4 — CID 140898435

IUPAC[4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate
SMILESCCC(C#N)C(=O)OCc1ccc(/N=N/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c1-2-14(11-19)18(23)26-12-13-7-9-15(10-8-13)20-21-16-5-3-4-6-17(16)22(24)25/h3-10,14H,2,12H2,1H3/b21-20+
InChIKeyCAPGIYSGGCADKZ-QZQOTICOSA-N
MW352.35 g/mol
LogP4.60
Rot. Bonds7

About [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate

[4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate (PubChem CID 140898435) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate.

Molecular Properties

Compound Name[4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate
PubChem CID140898435
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate
SMILESCCC(C#N)C(=O)OCc1ccc(/N=N/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c1-2-14(11-19)18(23)26-12-13-7-9-15(10-8-13)20-21-16-5-3-4-6-17(16)22(24)25/h3-10,14H,2,12H2,1H3/b21-20+
InChIKeyCAPGIYSGGCADKZ-QZQOTICOSA-N
XLogP4.60
TPSA117.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 54.60
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

ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
2-(5-methyl-2-nitrobenzoyl)butanenitrile
CID 65460423
2-[(4-nitrophenyl)diazenyl]aniline
CID 18955864
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
(Z)-3-cyano-3-hydroxy-2-[(2-nitrophenyl)diazenyl]prop-2-enoyl cyanide
CID 138392055

Frequently Asked Questions

What is the IUPAC name of [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate?
The IUPAC name of [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate (CID 140898435) is [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate.
What is the SMILES notation for [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate?
The canonical SMILES for [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate is CCC(C#N)C(=O)OCc1ccc(/N=N/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate?
The InChIKey is CAPGIYSGGCADKZ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-2-14(11-19)18(23)26-12-13-7-9-15(10-8-13)20-21-16-5-3-4-6-17(16)22(24)25/h3-10,14H,2,12H2,1H3/b21-20+.
What are the key properties of [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate?
[4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate has a molecular weight of 352.35 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-nitrophenyl)diazenyl]phenyl]methyl 2-cyanobutanoate is sourced from PubChem (CID 140898435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).