dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide

C30H38K2N3NaO11 — CID 162041252

IUPACdipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide
SMILESCCOC(=O)C1CNc2ccc(C)cc2O1.Cc1ccc(N)c(O)c1.Cc1ccc2c(c1)OC(C(=O)O)CN2.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C12H15NO3.C10H11NO3.C7H9NO.CH2O3.2K.Na.H2O.H/c1-3-15-12(14)11-7-13-9-5-4-8(2)6-10(9)16-11;1-6-2-3-7-8(4-6)14-9(5-11-7)10(12)13;1-5-2-3-6(8)7(9)4-5;2-1-4-3;;;;;/h4-6,11,13H,3,7H2,1-2H3;2-4,9,11H,5H2,1H3,(H,12,13);2-4,9H,8H2,1H3;1,3H;;;;1H2;/q;;;;3*+1;;-1/p-2
InChIKeyABURKVZHXYTYNZ-UHFFFAOYSA-L
MW717.83 g/mol
LogP-6.35
Rot. Bonds4

About dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide

dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide (PubChem CID 162041252) has the molecular formula C30H38K2N3NaO11 and a molecular weight of 717.83 g/mol. Its IUPAC name is dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide.

Molecular Properties

Compound Namedipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide
PubChem CID162041252
Molecular FormulaC30H38K2N3NaO11
Molecular Weight717.83 g/mol
Exact Mass717.17
IUPAC Namedipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide
SMILESCCOC(=O)C1CNc2ccc(C)cc2O1.Cc1ccc(N)c(O)c1.Cc1ccc2c(c1)OC(C(=O)O)CN2.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C12H15NO3.C10H11NO3.C7H9NO.CH2O3.2K.Na.H2O.H/c1-3-15-12(14)11-7-13-9-5-4-8(2)6-10(9)16-11;1-6-2-3-7-8(4-6)14-9(5-11-7)10(12)13;1-5-2-3-6(8)7(9)4-5;2-1-4-3;;;;;/h4-6,11,13H,3,7H2,1-2H3;2-4,9,11H,5H2,1H3,(H,12,13);2-4,9H,8H2,1H3;1,3H;;;;1H2;/q;;;;3*+1;;-1/p-2
InChIKeyABURKVZHXYTYNZ-UHFFFAOYSA-L
XLogP-6.35
TPSA231.73 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 5-6.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?
The IUPAC name of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide (CID 162041252) is dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide.
What is the SMILES notation for dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?
The canonical SMILES for dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide is CCOC(=O)C1CNc2ccc(C)cc2O1.Cc1ccc(N)c(O)c1.Cc1ccc2c(c1)OC(C(=O)O)CN2.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-].
What is the InChIKey of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?
The InChIKey is ABURKVZHXYTYNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H15NO3.C10H11NO3.C7H9NO.CH2O3.2K.Na.H2O.H/c1-3-15-12(14)11-7-13-9-5-4-8(2)6-10(9)16-11;1-6-2-3-7-8(4-6)14-9(5-11-7)10(12)13;1-5-2-3-6(8)7(9)4-5;2-1-4-3;;;;;/h4-6,11,13H,3,7H2,1-2H3;2-4,9,11H,5H2,1H3,(H,12,13);2-4,9H,8H2,1H3;1,3H;;;;1H2;/q;;;;3*+1;;-1/p-2.
What are the key properties of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?
dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide has a molecular weight of 717.83 g/mol, XLogP of -6.35, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide is sourced from PubChem (CID 162041252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).