1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide

C21H16N4O4 — CID 162666830

IUPAC1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccccc2)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21
InChIInChI=1S/C21H16N4O4/c1-2-24-12-16(21(27)23-13-7-4-3-5-8-13)20(26)15-11-17(25(28)29)14-9-6-10-22-18(14)19(15)24/h3-12H,2H2,1H3,(H,23,27)
InChIKeyIGMCVHKQPGFQCO-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.73
Rot. Bonds4

About 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide

1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide (PubChem CID 162666830) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide
PubChem CID162666830
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccccc2)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21
InChIInChI=1S/C21H16N4O4/c1-2-24-12-16(21(27)23-13-7-4-3-5-8-13)20(26)15-11-17(25(28)29)14-9-6-10-22-18(14)19(15)24/h3-12H,2H2,1H3,(H,23,27)
InChIKeyIGMCVHKQPGFQCO-UHFFFAOYSA-N
XLogP3.73
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide?
The IUPAC name of 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide (CID 162666830) is 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide.
What is the SMILES notation for 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide?
The canonical SMILES for 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide is CCn1cc(C(=O)Nc2ccccc2)c(=O)c2cc([N+](=O)[O-])c3cccnc3c21.
What is the InChIKey of 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide?
The InChIKey is IGMCVHKQPGFQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-2-24-12-16(21(27)23-13-7-4-3-5-8-13)20(26)15-11-17(25(28)29)14-9-6-10-22-18(14)19(15)24/h3-12H,2H2,1H3,(H,23,27).
What are the key properties of 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide?
1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide has a molecular weight of 388.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-nitro-4-oxo-N-phenyl-1,10-phenanthroline-3-carboxamide is sourced from PubChem (CID 162666830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).