lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide

C15H12LiNO2-2 — CID 176957925

IUPAClithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide
SMILESCOC(=O)c1ccc2[c-]cccc2c1.[H]/[C-]=C/C=[N-].[Li+]
InChIInChI=1S/C12H9O2.C3H3N.Li/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11;1-2-3-4;/h2-3,5-8H,1H3;1-3H;/q-1;-2;+1
InChIKeyBTYZLQNBQACJNI-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.05
Rot. Bonds2

About lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide

lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide (PubChem CID 176957925) has the molecular formula C15H12LiNO2-2 and a molecular weight of 245.21 g/mol. Its IUPAC name is lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide.

Molecular Properties

Compound Namelithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide
PubChem CID176957925
Molecular FormulaC15H12LiNO2-2
Molecular Weight245.21 g/mol
Exact Mass245.10
IUPAC Namelithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide
SMILESCOC(=O)c1ccc2[c-]cccc2c1.[H]/[C-]=C/C=[N-].[Li+]
InChIInChI=1S/C12H9O2.C3H3N.Li/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11;1-2-3-4;/h2-3,5-8H,1H3;1-3H;/q-1;-2;+1
InChIKeyBTYZLQNBQACJNI-UHFFFAOYSA-N
XLogP0.05
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.05
H-Bond Donors ≤ 50
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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Related Compounds

Methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
CID 91097680
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595
Methyl 2,3-dihydroquinoline-7-carboxylate
CID 144298433
methyl 1-oxo-8aH-isoquinoline-7-carboxylate
CID 72213628
methyl 1-oxo-8aH-isoquinoline-6-carboxylate
CID 74819602

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide?
The IUPAC name of lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide (CID 176957925) is lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide.
What is the SMILES notation for lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide?
The canonical SMILES for lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide is COC(=O)c1ccc2[c-]cccc2c1.[H]/[C-]=C/C=[N-].[Li+].
What is the InChIKey of lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide?
The InChIKey is BTYZLQNBQACJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O2.C3H3N.Li/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11;1-2-3-4;/h2-3,5-8H,1H3;1-3H;/q-1;-2;+1.
What are the key properties of lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide?
lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide has a molecular weight of 245.21 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide is sourced from PubChem (CID 176957925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).