CID 54752337

C27H26BrFeNO+2 — CID 54752337

IUPAC—
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccc(Br)cc1)=CC2[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H21BrNO.C5H5.Fe/c1-22(2)12-19-21(20(25)13-22)17(14-5-3-4-6-14)11-18(24-19)15-7-9-16(23)10-8-15;1-2-4-5-3-1;/h3-11,17,24H,12-13H2,1-2H3;1-5H;/q;;+2
InChIKeyZMNRGQYCSZQNDP-UHFFFAOYSA-N
MW516.26 g/mol
LogP6.08
Rot. Bonds2

About CID 54752337

CID 54752337 (PubChem CID 54752337) has the molecular formula C27H26BrFeNO+2 and a molecular weight of 516.26 g/mol.

Molecular Properties

Compound NameCID 54752337
PubChem CID54752337
Molecular FormulaC27H26BrFeNO+2
Molecular Weight516.26 g/mol
Exact Mass515.05
IUPAC Name—
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccc(Br)cc1)=CC2[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H21BrNO.C5H5.Fe/c1-22(2)12-19-21(20(25)13-22)17(14-5-3-4-6-14)11-18(24-19)15-7-9-16(23)10-8-15;1-2-4-5-3-1;/h3-11,17,24H,12-13H2,1-2H3;1-5H;/q;;+2
InChIKeyZMNRGQYCSZQNDP-UHFFFAOYSA-N
XLogP6.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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4-(2,4-dichlorophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
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4-(4-bromophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
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2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
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4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
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methyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 54752337?
The IUPAC name of CID 54752337 (CID 54752337) is not available.
What is the SMILES notation for CID 54752337?
The canonical SMILES for CID 54752337 is CC1(C)CC(=O)C2=C(C1)NC(c1ccc(Br)cc1)=CC2[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 54752337?
The InChIKey is ZMNRGQYCSZQNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrNO.C5H5.Fe/c1-22(2)12-19-21(20(25)13-22)17(14-5-3-4-6-14)11-18(24-19)15-7-9-16(23)10-8-15;1-2-4-5-3-1;/h3-11,17,24H,12-13H2,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 54752337?
CID 54752337 has a molecular weight of 516.26 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54752337 is sourced from PubChem (CID 54752337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).