carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine

C16H13FeNO4 — CID 11046044

IUPACcarbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine
SMILESC1=CC/C(=N/OCc2ccccc2)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H13NO.3CO.Fe/c1-3-7-12(8-4-1)11-15-14-13-9-5-2-6-10-13;3*1-2;/h1-9H,10-11H2;;;;/b14-13+;;;;
InChIKeyKPRALTJWKLZZSM-XURWPRCOSA-N
MW339.13 g/mol
LogP2.96
Rot. Bonds3

About carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine

carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine (PubChem CID 11046044) has the molecular formula C16H13FeNO4 and a molecular weight of 339.13 g/mol. Its IUPAC name is carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Namecarbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine
PubChem CID11046044
Molecular FormulaC16H13FeNO4
Molecular Weight339.13 g/mol
Exact Mass339.02
IUPAC Namecarbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine
SMILESC1=CC/C(=N/OCc2ccccc2)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H13NO.3CO.Fe/c1-3-7-12(8-4-1)11-15-14-13-9-5-2-6-10-13;3*1-2;/h1-9H,10-11H2;;;;/b14-13+;;;;
InChIKeyKPRALTJWKLZZSM-XURWPRCOSA-N
XLogP2.96
TPSA81.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
CID 87328565
1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diimine
CID 123594616
1-(cyclohexa-2,4-dien-1-ylidenemethyl)-4-phenylmethoxybenzene
CID 152609738
(2Z)-2-phenylmethoxyiminocyclohexan-1-one
CID 88531753
2-phenylmethoxyiminocyclohexan-1-one
CID 123257370
2-methyl-N-phenylmethoxy-1,3-dithian-5-imine
CID 2805584
3,4,5,6-tetrachloro-1-N,2-N-bis(phenylmethoxy)cyclohexa-3,5-diene-1,2-diimine
CID 87328504
N-phenylmethoxymethanimine
CID 561610
N-phenylmethoxy-10H-anthracen-9-imine
CID 174339688
benzyl nitrite;cyclohexane
CID 175094734
1-N,4-N-bis(phenylmethoxy)cyclohexane-1,4-diimine;5,5-dimethyl-1-N,3-N-bis(phenylmethoxy)cyclohexane-1,3-diimine
CID 89297713
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine?
The IUPAC name of carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine (CID 11046044) is carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine.
What is the SMILES notation for carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine?
The canonical SMILES for carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine is C1=CC/C(=N/OCc2ccccc2)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine?
The InChIKey is KPRALTJWKLZZSM-XURWPRCOSA-N. The full InChI is InChI=1S/C13H13NO.3CO.Fe/c1-3-7-12(8-4-1)11-15-14-13-9-5-2-6-10-13;3*1-2;/h1-9H,10-11H2;;;;/b14-13+;;;;.
What are the key properties of carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine?
carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine has a molecular weight of 339.13 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;(Z)-N-phenylmethoxycyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 11046044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).