lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane

C11H11FLiNO3-2 — CID 169240948

IUPAClithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane
SMILESC[CH-]F.[H]/[C-]=C1\C=C(C(=O)O)C=C(OC)C1=[N-].[Li+]
InChIInChI=1S/C9H7NO3.C2H4F.Li/c1-5-3-6(9(11)12)4-7(13-2)8(5)10;1-2-3;/h1,3-4H,2H3,(H,11,12);2H,1H3;/q-2;-1;+1
InChIKeySOPPQWMBOBBKCH-UHFFFAOYSA-N
MW231.15 g/mol
LogP-0.95
Rot. Bonds2

About lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane

lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane (PubChem CID 169240948) has the molecular formula C11H11FLiNO3-2 and a molecular weight of 231.15 g/mol. Its IUPAC name is lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane.

Molecular Properties

Compound Namelithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane
PubChem CID169240948
Molecular FormulaC11H11FLiNO3-2
Molecular Weight231.15 g/mol
Exact Mass231.09
IUPAC Namelithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane
SMILESC[CH-]F.[H]/[C-]=C1\C=C(C(=O)O)C=C(OC)C1=[N-].[Li+]
InChIInChI=1S/C9H7NO3.C2H4F.Li/c1-5-3-6(9(11)12)4-7(13-2)8(5)10;1-2-3;/h1,3-4H,2H3,(H,11,12);2H,1H3;/q-2;-1;+1
InChIKeySOPPQWMBOBBKCH-UHFFFAOYSA-N
XLogP-0.95
TPSA68.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane?
The IUPAC name of lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane (CID 169240948) is lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane.
What is the SMILES notation for lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane?
The canonical SMILES for lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane is C[CH-]F.[H]/[C-]=C1\C=C(C(=O)O)C=C(OC)C1=[N-].[Li+].
What is the InChIKey of lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane?
The InChIKey is SOPPQWMBOBBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3.C2H4F.Li/c1-5-3-6(9(11)12)4-7(13-2)8(5)10;1-2-3;/h1,3-4H,2H3,(H,11,12);2H,1H3;/q-2;-1;+1.
What are the key properties of lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane?
lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane has a molecular weight of 231.15 g/mol, XLogP of -0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(4-carboxy-6-methanidylidene-2-methoxycyclohexa-2,4-dien-1-ylidene)azanide;fluoroethane is sourced from PubChem (CID 169240948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).