CID 10981177

C18H23FeNO3+2 — CID 10981177

IUPAC—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1C(=O)O)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H18NO3.C5H5.Fe/c1-8(2)14(9(3)4)12(15)10-6-5-7-11(10)13(16)17;1-2-4-5-3-1;/h5-9H,1-4H3,(H,16,17);1-5H;/q;;+2
InChIKeyMRJPIHOHZNFPEJ-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.51
Rot. Bonds4

About CID 10981177

CID 10981177 (PubChem CID 10981177) has the molecular formula C18H23FeNO3+2 and a molecular weight of 357.23 g/mol.

Molecular Properties

Compound NameCID 10981177
PubChem CID10981177
Molecular FormulaC18H23FeNO3+2
Molecular Weight357.23 g/mol
Exact Mass357.10
IUPAC Name—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1C(=O)O)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H18NO3.C5H5.Fe/c1-8(2)14(9(3)4)12(15)10-6-5-7-11(10)13(16)17;1-2-4-5-3-1;/h5-9H,1-4H3,(H,16,17);1-5H;/q;;+2
InChIKeyMRJPIHOHZNFPEJ-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10981177?
The IUPAC name of CID 10981177 (CID 10981177) is not available.
What is the SMILES notation for CID 10981177?
The canonical SMILES for CID 10981177 is CC(C)N(C(=O)[C]1[CH][CH][CH][C]1C(=O)O)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10981177?
The InChIKey is MRJPIHOHZNFPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO3.C5H5.Fe/c1-8(2)14(9(3)4)12(15)10-6-5-7-11(10)13(16)17;1-2-4-5-3-1;/h5-9H,1-4H3,(H,16,17);1-5H;/q;;+2.
What are the key properties of CID 10981177?
CID 10981177 has a molecular weight of 357.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10981177 is sourced from PubChem (CID 10981177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).