disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate

C17H12N2Na2O6 — CID 20781537

IUPACdisodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate
SMILESCNC(=O)c1ccc(-c2ccc(C(N)=O)c(C(=O)[O-])c2)cc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H14N2O6.2Na/c1-19-15(21)11-5-3-9(7-13(11)17(24)25)8-2-4-10(14(18)20)12(6-8)16(22)23;;/h2-7H,1H3,(H2,18,20)(H,19,21)(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyIVDIAVXMWLMTKL-UHFFFAOYSA-L
MW386.27 g/mol
LogP-7.45
Rot. Bonds5

About disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate

disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate (PubChem CID 20781537) has the molecular formula C17H12N2Na2O6 and a molecular weight of 386.27 g/mol. Its IUPAC name is disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namedisodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate
PubChem CID20781537
Molecular FormulaC17H12N2Na2O6
Molecular Weight386.27 g/mol
Exact Mass386.05
IUPAC Namedisodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate
SMILESCNC(=O)c1ccc(-c2ccc(C(N)=O)c(C(=O)[O-])c2)cc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H14N2O6.2Na/c1-19-15(21)11-5-3-9(7-13(11)17(24)25)8-2-4-10(14(18)20)12(6-8)16(22)23;;/h2-7H,1H3,(H2,18,20)(H,19,21)(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyIVDIAVXMWLMTKL-UHFFFAOYSA-L
XLogP-7.45
TPSA152.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 5-7.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate?
The IUPAC name of disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate (CID 20781537) is disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate?
The canonical SMILES for disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate is CNC(=O)c1ccc(-c2ccc(C(N)=O)c(C(=O)[O-])c2)cc1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate?
The InChIKey is IVDIAVXMWLMTKL-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14N2O6.2Na/c1-19-15(21)11-5-3-9(7-13(11)17(24)25)8-2-4-10(14(18)20)12(6-8)16(22)23;;/h2-7H,1H3,(H2,18,20)(H,19,21)(H,22,23)(H,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate?
disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate has a molecular weight of 386.27 g/mol, XLogP of -7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 20781537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).