[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C29H18N4O7 — CID 4036514

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C29H18N4O7/c34-24(30-17-10-12-19(13-11-17)32-31-18-6-2-1-3-7-18)16-40-29(37)23-15-14-22-25(26(23)33(38)39)28(36)21-9-5-4-8-20(21)27(22)35/h1-15H,16H2,(H,30,34)/b32-31+
InChIKeyZFJRCBQFCRXORV-QNEJGDQOSA-N
MW534.48 g/mol
LogP5.58
Rot. Bonds7

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 4036514) has the molecular formula C29H18N4O7 and a molecular weight of 534.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID4036514
Molecular FormulaC29H18N4O7
Molecular Weight534.48 g/mol
Exact Mass534.12
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C29H18N4O7/c34-24(30-17-10-12-19(13-11-17)32-31-18-6-2-1-3-7-18)16-40-29(37)23-15-14-22-25(26(23)33(38)39)28(36)21-9-5-4-8-20(21)27(22)35/h1-15H,16H2,(H,30,34)/b32-31+
InChIKeyZFJRCBQFCRXORV-QNEJGDQOSA-N
XLogP5.58
TPSA157.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 4036514) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is ZFJRCBQFCRXORV-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H18N4O7/c34-24(30-17-10-12-19(13-11-17)32-31-18-6-2-1-3-7-18)16-40-29(37)23-15-14-22-25(26(23)33(38)39)28(36)21-9-5-4-8-20(21)27(22)35/h1-15H,16H2,(H,30,34)/b32-31+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 534.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4036514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).