disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate

C15H11ClN2Na2O6 — CID 12852689

IUPACdisodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate
SMILESCN(CC(=O)[O-])C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)[O-])c1=O.[Na+].[Na+]
InChIInChI=1S/C15H13ClN2O6.2Na/c1-17(6-11(19)20)14(23)13-9-4-2-8(16)3-5-10(9)18(15(13)24)7-12(21)22;;/h2-5H,6-7H2,1H3,(H,19,20)(H,21,22);;/q;2*+1/p-2
InChIKeyGZEYRYQANFGPLW-UHFFFAOYSA-L
MW396.69 g/mol
LogP-7.81
Rot. Bonds5

About disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate

disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate (PubChem CID 12852689) has the molecular formula C15H11ClN2Na2O6 and a molecular weight of 396.69 g/mol. Its IUPAC name is disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate.

Molecular Properties

Compound Namedisodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate
PubChem CID12852689
Molecular FormulaC15H11ClN2Na2O6
Molecular Weight396.69 g/mol
Exact Mass396.01
IUPAC Namedisodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate
SMILESCN(CC(=O)[O-])C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)[O-])c1=O.[Na+].[Na+]
InChIInChI=1S/C15H13ClN2O6.2Na/c1-17(6-11(19)20)14(23)13-9-4-2-8(16)3-5-10(9)18(15(13)24)7-12(21)22;;/h2-5H,6-7H2,1H3,(H,19,20)(H,21,22);;/q;2*+1/p-2
InChIKeyGZEYRYQANFGPLW-UHFFFAOYSA-L
XLogP-7.81
TPSA122.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 5-7.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
The IUPAC name of disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate (CID 12852689) is disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate.
What is the SMILES notation for disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
The canonical SMILES for disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate is CN(CC(=O)[O-])C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)[O-])c1=O.[Na+].[Na+].
What is the InChIKey of disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
The InChIKey is GZEYRYQANFGPLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13ClN2O6.2Na/c1-17(6-11(19)20)14(23)13-9-4-2-8(16)3-5-10(9)18(15(13)24)7-12(21)22;;/h2-5H,6-7H2,1H3,(H,19,20)(H,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate has a molecular weight of 396.69 g/mol, XLogP of -7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[3-[carboxylatomethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetate is sourced from PubChem (CID 12852689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).