CID 57408961

C25H24FeN4O4+2 — CID 57408961

IUPAC—
SMILESCCOC(=O)c1c([C]2[CH][CH][CH][CH]2)nc(N(C)C)nc1-c1ccc([N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H19N4O4.C5H5.Fe/c1-4-28-19(25)16-17(13-7-5-6-8-13)21-20(23(2)3)22-18(16)14-9-11-15(12-10-14)24(26)27;1-2-4-5-3-1;/h5-12H,4H2,1-3H3;1-5H;/q;;+2
InChIKeyBWPSVIXFWDUOER-UHFFFAOYSA-N
MW500.34 g/mol
LogP4.07
Rot. Bonds6

About CID 57408961

CID 57408961 (PubChem CID 57408961) has the molecular formula C25H24FeN4O4+2 and a molecular weight of 500.34 g/mol.

Molecular Properties

Compound NameCID 57408961
PubChem CID57408961
Molecular FormulaC25H24FeN4O4+2
Molecular Weight500.34 g/mol
Exact Mass500.11
IUPAC Name—
SMILESCCOC(=O)c1c([C]2[CH][CH][CH][CH]2)nc(N(C)C)nc1-c1ccc([N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H19N4O4.C5H5.Fe/c1-4-28-19(25)16-17(13-7-5-6-8-13)21-20(23(2)3)22-18(16)14-9-11-15(12-10-14)24(26)27;1-2-4-5-3-1;/h5-12H,4H2,1-3H3;1-5H;/q;;+2
InChIKeyBWPSVIXFWDUOER-UHFFFAOYSA-N
XLogP4.07
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

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5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
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ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
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CID 22142370
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
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ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379

Frequently Asked Questions

What is the IUPAC name of CID 57408961?
The IUPAC name of CID 57408961 (CID 57408961) is not available.
What is the SMILES notation for CID 57408961?
The canonical SMILES for CID 57408961 is CCOC(=O)c1c([C]2[CH][CH][CH][CH]2)nc(N(C)C)nc1-c1ccc([N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 57408961?
The InChIKey is BWPSVIXFWDUOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4O4.C5H5.Fe/c1-4-28-19(25)16-17(13-7-5-6-8-13)21-20(23(2)3)22-18(16)14-9-11-15(12-10-14)24(26)27;1-2-4-5-3-1;/h5-12H,4H2,1-3H3;1-5H;/q;;+2.
What are the key properties of CID 57408961?
CID 57408961 has a molecular weight of 500.34 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57408961 is sourced from PubChem (CID 57408961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).