sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate

C11H10N2NaO5+ — CID 70160824

IUPACsodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
SMILESCOC(=O)C(C#N)c1ccc(OC)cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C11H10N2O5.Na/c1-17-7-3-4-8(10(5-7)13(15)16)9(6-12)11(14)18-2;/h3-5,9H,1-2H3;/q;+1
InChIKeyLVWZXFFEWGAVIE-UHFFFAOYSA-N
MW273.20 g/mol
LogP-1.61
Rot. Bonds4

About sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate

sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate (PubChem CID 70160824) has the molecular formula C11H10N2NaO5+ and a molecular weight of 273.20 g/mol. Its IUPAC name is sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate.

Molecular Properties

Compound Namesodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
PubChem CID70160824
Molecular FormulaC11H10N2NaO5+
Molecular Weight273.20 g/mol
Exact Mass273.05
IUPAC Namesodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
SMILESCOC(=O)C(C#N)c1ccc(OC)cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C11H10N2O5.Na/c1-17-7-3-4-8(10(5-7)13(15)16)9(6-12)11(14)18-2;/h3-5,9H,1-2H3;/q;+1
InChIKeyLVWZXFFEWGAVIE-UHFFFAOYSA-N
XLogP-1.61
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
CID 130442262
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
2-cyano-2-(4-methyl-2-nitrophenyl)acetic acid
CID 69089750
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398

Frequently Asked Questions

What is the IUPAC name of sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
The IUPAC name of sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate (CID 70160824) is sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate.
What is the SMILES notation for sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
The canonical SMILES for sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate is COC(=O)C(C#N)c1ccc(OC)cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
The InChIKey is LVWZXFFEWGAVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5.Na/c1-17-7-3-4-8(10(5-7)13(15)16)9(6-12)11(14)18-2;/h3-5,9H,1-2H3;/q;+1.
What are the key properties of sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate has a molecular weight of 273.20 g/mol, XLogP of -1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate is sourced from PubChem (CID 70160824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).