(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron

C16H11FeNO4 — CID 135047933

IUPAC(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
SMILESCC1=CC2=N[C@H]3C=CC=C[C@H]3C2=CC1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H11NO.3CO.Fe/c1-8-6-12-10(7-13(8)15)9-4-2-3-5-11(9)14-12;3*1-2;/h2-7,9,11H,1H3;;;;/t9-,11-;;;;/m0..../s1
InChIKeyVIUFLWBUVMSKIH-WZWODHENSA-N
MW337.11 g/mol
LogP1.89
Rot. Bonds

About (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron

(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron (PubChem CID 135047933) has the molecular formula C16H11FeNO4 and a molecular weight of 337.11 g/mol. Its IUPAC name is (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron.

Molecular Properties

Compound Name(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
PubChem CID135047933
Molecular FormulaC16H11FeNO4
Molecular Weight337.11 g/mol
Exact Mass337.00
IUPAC Name(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
SMILESCC1=CC2=N[C@H]3C=CC=C[C@H]3C2=CC1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H11NO.3CO.Fe/c1-8-6-12-10(7-13(8)15)9-4-2-3-5-11(9)14-12;3*1-2;/h2-7,9,11H,1H3;;;;/t9-,11-;;;;/m0..../s1
InChIKeyVIUFLWBUVMSKIH-WZWODHENSA-N
XLogP1.89
TPSA89.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The IUPAC name of (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron (CID 135047933) is (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron.
What is the SMILES notation for (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The canonical SMILES for (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron is CC1=CC2=N[C@H]3C=CC=C[C@H]3C2=CC1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The InChIKey is VIUFLWBUVMSKIH-WZWODHENSA-N. The full InChI is InChI=1S/C13H11NO.3CO.Fe/c1-8-6-12-10(7-13(8)15)9-4-2-3-5-11(9)14-12;3*1-2;/h2-7,9,11H,1H3;;;;/t9-,11-;;;;/m0..../s1.
What are the key properties of (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron has a molecular weight of 337.11 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron is sourced from PubChem (CID 135047933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).