carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron

C17H17FeNO5 — CID 10904750

IUPACcarbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron
SMILESCOc1cc(OC)c(N)c(C2C=CC=CC2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H17NO2.3CO.Fe/c1-16-11-8-12(10-6-4-3-5-7-10)14(15)13(9-11)17-2;3*1-2;/h3-6,8-10H,7,15H2,1-2H3;;;;
InChIKeyJYHIMGOPMSGGSV-UHFFFAOYSA-N
MW371.17 g/mol
LogP2.77
Rot. Bonds3

About carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron

carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron (PubChem CID 10904750) has the molecular formula C17H17FeNO5 and a molecular weight of 371.17 g/mol. Its IUPAC name is carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron.

Molecular Properties

Compound Namecarbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron
PubChem CID10904750
Molecular FormulaC17H17FeNO5
Molecular Weight371.17 g/mol
Exact Mass371.05
IUPAC Namecarbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron
SMILESCOc1cc(OC)c(N)c(C2C=CC=CC2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H17NO2.3CO.Fe/c1-16-11-8-12(10-6-4-3-5-7-10)14(15)13(9-11)17-2;3*1-2;/h3-6,8-10H,7,15H2,1-2H3;;;;
InChIKeyJYHIMGOPMSGGSV-UHFFFAOYSA-N
XLogP2.77
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron?
The IUPAC name of carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron (CID 10904750) is carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron.
What is the SMILES notation for carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron?
The canonical SMILES for carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron is COc1cc(OC)c(N)c(C2C=CC=CC2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron?
The InChIKey is JYHIMGOPMSGGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.3CO.Fe/c1-16-11-8-12(10-6-4-3-5-7-10)14(15)13(9-11)17-2;3*1-2;/h3-6,8-10H,7,15H2,1-2H3;;;;.
What are the key properties of carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron?
carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron has a molecular weight of 371.17 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxyaniline;iron is sourced from PubChem (CID 10904750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).