sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide

C10H7BrFN2NaO — CID 175978714

IUPACsodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide
SMILESCOc1ccc(Br)c(CC#N)c1F.[C-]#N.[Na+]
InChIInChI=1S/C9H7BrFNO.CN.Na/c1-13-8-3-2-7(10)6(4-5-12)9(8)11;1-2;/h2-3H,4H2,1H3;;/q;-1;+1
InChIKeyMQFXLJFZONCEBE-UHFFFAOYSA-N
MW293.07 g/mol
LogP-0.24
Rot. Bonds2

About sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide

sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide (PubChem CID 175978714) has the molecular formula C10H7BrFN2NaO and a molecular weight of 293.07 g/mol. Its IUPAC name is sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide.

Molecular Properties

Compound Namesodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide
PubChem CID175978714
Molecular FormulaC10H7BrFN2NaO
Molecular Weight293.07 g/mol
Exact Mass291.96
IUPAC Namesodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide
SMILESCOc1ccc(Br)c(CC#N)c1F.[C-]#N.[Na+]
InChIInChI=1S/C9H7BrFNO.CN.Na/c1-13-8-3-2-7(10)6(4-5-12)9(8)11;1-2;/h2-3H,4H2,1H3;;/q;-1;+1
InChIKeyMQFXLJFZONCEBE-UHFFFAOYSA-N
XLogP-0.24
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.07
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
2-[6-bromo-2-fluoro-3-[(6-methyl-2-pyridinyl)oxy]phenyl]acetonitrile
CID 175601679
2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
CID 153406802
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
CID 130889587
(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 165130854
1-bromo-2-ethoxy-3-fluoro-4-methoxybenzene
CID 171000857
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
6-bromo-2-fluoro-3-methoxybenzenethiol
CID 171005747
2-(3-bromo-2-fluoro-6-iodophenyl)acetonitrile
CID 131100566
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417

Frequently Asked Questions

What is the IUPAC name of sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide?
The IUPAC name of sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide (CID 175978714) is sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide.
What is the SMILES notation for sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide?
The canonical SMILES for sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide is COc1ccc(Br)c(CC#N)c1F.[C-]#N.[Na+].
What is the InChIKey of sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide?
The InChIKey is MQFXLJFZONCEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO.CN.Na/c1-13-8-3-2-7(10)6(4-5-12)9(8)11;1-2;/h2-3H,4H2,1H3;;/q;-1;+1.
What are the key properties of sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide?
sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide has a molecular weight of 293.07 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide is sourced from PubChem (CID 175978714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).