lithium 1-(2-isocyanoethyl)-4-methoxybenzene

C10H10LiNO — CID 78060865

IUPAClithium 1-(2-isocyanoethyl)-4-methoxybenzene
SMILES[C-]#[N+][CH-]Cc1ccc(OC)cc1.[Li+]
InChIInChI=1S/C10H10NO.Li/c1-11-8-7-9-3-5-10(12-2)6-4-9;/h3-6,8H,7H2,2H3;/q-1;+1
InChIKeyFRNNMJYKKUJMQX-UHFFFAOYSA-N
MW167.14 g/mol
LogP-0.68
Rot. Bonds3

About lithium 1-(2-isocyanoethyl)-4-methoxybenzene

lithium 1-(2-isocyanoethyl)-4-methoxybenzene (PubChem CID 78060865) has the molecular formula C10H10LiNO and a molecular weight of 167.14 g/mol. Its IUPAC name is lithium 1-(2-isocyanoethyl)-4-methoxybenzene.

Molecular Properties

Compound Namelithium 1-(2-isocyanoethyl)-4-methoxybenzene
PubChem CID78060865
Molecular FormulaC10H10LiNO
Molecular Weight167.14 g/mol
Exact Mass167.09
IUPAC Namelithium 1-(2-isocyanoethyl)-4-methoxybenzene
SMILES[C-]#[N+][CH-]Cc1ccc(OC)cc1.[Li+]
InChIInChI=1S/C10H10NO.Li/c1-11-8-7-9-3-5-10(12-2)6-4-9;/h3-6,8H,7H2,2H3;/q-1;+1
InChIKeyFRNNMJYKKUJMQX-UHFFFAOYSA-N
XLogP-0.68
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 175604529
CID 175604529
(4-methoxyphenyl)methanol
CID 7738
bromozinc(1+);1-ethyl-4-methoxybenzene
CID 24722652
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
ethane;(4-methoxyphenyl)methanethiol
CID 143963839
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-(1-deuterioprop-2-enyl)-4-methoxybenzene
CID 131851779
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421

Frequently Asked Questions

What is the IUPAC name of lithium 1-(2-isocyanoethyl)-4-methoxybenzene?
The IUPAC name of lithium 1-(2-isocyanoethyl)-4-methoxybenzene (CID 78060865) is lithium 1-(2-isocyanoethyl)-4-methoxybenzene.
What is the SMILES notation for lithium 1-(2-isocyanoethyl)-4-methoxybenzene?
The canonical SMILES for lithium 1-(2-isocyanoethyl)-4-methoxybenzene is [C-]#[N+][CH-]Cc1ccc(OC)cc1.[Li+].
What is the InChIKey of lithium 1-(2-isocyanoethyl)-4-methoxybenzene?
The InChIKey is FRNNMJYKKUJMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NO.Li/c1-11-8-7-9-3-5-10(12-2)6-4-9;/h3-6,8H,7H2,2H3;/q-1;+1.
What are the key properties of lithium 1-(2-isocyanoethyl)-4-methoxybenzene?
lithium 1-(2-isocyanoethyl)-4-methoxybenzene has a molecular weight of 167.14 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(2-isocyanoethyl)-4-methoxybenzene is sourced from PubChem (CID 78060865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).