CID 11626126

C21H18FeN4O3+2 — CID 11626126

IUPAC—
SMILESO=[N+]([O-])c1ccc(/C=C(\C(O)[C]2[CH][CH][CH][CH]2)n2cncn2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H13N4O3.C5H5.Fe/c21-16(13-3-1-2-4-13)15(19-11-17-10-18-19)9-12-5-7-14(8-6-12)20(22)23;1-2-4-5-3-1;/h1-11,16,21H;1-5H;/q;;+2/b15-9+;;
InChIKeyQOFPXAJFYYUNBI-CBNWXSEKSA-N
MW430.25 g/mol
LogP2.97
Rot. Bonds5

About CID 11626126

CID 11626126 (PubChem CID 11626126) has the molecular formula C21H18FeN4O3+2 and a molecular weight of 430.25 g/mol.

Molecular Properties

Compound NameCID 11626126
PubChem CID11626126
Molecular FormulaC21H18FeN4O3+2
Molecular Weight430.25 g/mol
Exact Mass430.07
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(/C=C(\C(O)[C]2[CH][CH][CH][CH]2)n2cncn2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H13N4O3.C5H5.Fe/c21-16(13-3-1-2-4-13)15(19-11-17-10-18-19)9-12-5-7-14(8-6-12)20(22)23;1-2-4-5-3-1;/h1-11,16,21H;1-5H;/q;;+2/b15-9+;;
InChIKeyQOFPXAJFYYUNBI-CBNWXSEKSA-N
XLogP2.97
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-Nitrophenyl)-2-(1,2,4-triazolyl)ethan-1-ol
CID 4377826
(Z)-4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 13218586
(Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 13218595
2-[(4-Nitrophenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 13986634
4-Methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 54155132
4-Ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 54424477
4,4-Dimethyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 140232416
(E)-1-(4-azidophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 140232417
1-[4-(Dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol
CID 3582128
(Z)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol
CID 6371866
(Z,3S)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol
CID 7154510
(Z,3R)-1-[4-(dimethylamino)phenyl]-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-ol
CID 7154511

Frequently Asked Questions

What is the IUPAC name of CID 11626126?
The IUPAC name of CID 11626126 (CID 11626126) is not available.
What is the SMILES notation for CID 11626126?
The canonical SMILES for CID 11626126 is O=[N+]([O-])c1ccc(/C=C(\C(O)[C]2[CH][CH][CH][CH]2)n2cncn2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11626126?
The InChIKey is QOFPXAJFYYUNBI-CBNWXSEKSA-N. The full InChI is InChI=1S/C16H13N4O3.C5H5.Fe/c21-16(13-3-1-2-4-13)15(19-11-17-10-18-19)9-12-5-7-14(8-6-12)20(22)23;1-2-4-5-3-1;/h1-11,16,21H;1-5H;/q;;+2/b15-9+;;.
What are the key properties of CID 11626126?
CID 11626126 has a molecular weight of 430.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11626126 is sourced from PubChem (CID 11626126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).