sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate

C12H11N2NaO4 — CID 6211848

IUPACsodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(C#N)=C(\[O-])Nc1ccccc1OC.[Na+]
InChIInChI=1S/C12H12N2O4.Na/c1-17-10-6-4-3-5-9(10)14-11(15)8(7-13)12(16)18-2;/h3-6,14-15H,1-2H3;/q;+1/p-1/b11-8-;
InChIKeySTONATRBPWIAGN-MKFZHGHUSA-M
MW270.22 g/mol
LogP-2.62
Rot. Bonds4

About sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate

sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate (PubChem CID 6211848) has the molecular formula C12H11N2NaO4 and a molecular weight of 270.22 g/mol. Its IUPAC name is sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate
PubChem CID6211848
Molecular FormulaC12H11N2NaO4
Molecular Weight270.22 g/mol
Exact Mass270.06
IUPAC Namesodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(C#N)=C(\[O-])Nc1ccccc1OC.[Na+]
InChIInChI=1S/C12H12N2O4.Na/c1-17-10-6-4-3-5-9(10)14-11(15)8(7-13)12(16)18-2;/h3-6,14-15H,1-2H3;/q;+1/p-1/b11-8-;
InChIKeySTONATRBPWIAGN-MKFZHGHUSA-M
XLogP-2.62
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 5-2.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(2-methoxyanilino)but-2-enamide
CID 4119494
ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
CID 5182354
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
ethane;(2-methoxyphenyl)urea
CID 143063924
1-cyano-N-(2-methoxyphenyl)cyclobutane-1-carboxamide
CID 78994745
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate (CID 6211848) is sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate is COC(=O)/C(C#N)=C(\[O-])Nc1ccccc1OC.[Na+].
What is the InChIKey of sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate?
The InChIKey is STONATRBPWIAGN-MKFZHGHUSA-M. The full InChI is InChI=1S/C12H12N2O4.Na/c1-17-10-6-4-3-5-9(10)14-11(15)8(7-13)12(16)18-2;/h3-6,14-15H,1-2H3;/q;+1/p-1/b11-8-;.
What are the key properties of sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate?
sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate has a molecular weight of 270.22 g/mol, XLogP of -2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 6211848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).