2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid

C15H13ClN2O6 — CID 12852688

IUPAC2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid
SMILESCN(CC(=O)O)C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C15H13ClN2O6/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)
InChIKeyXKTMJKNISBPOSP-UHFFFAOYSA-N
MW352.73 g/mol
LogP0.85
Rot. Bonds5

About 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid

2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid (PubChem CID 12852688) has the molecular formula C15H13ClN2O6 and a molecular weight of 352.73 g/mol. Its IUPAC name is 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid
PubChem CID12852688
Molecular FormulaC15H13ClN2O6
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid
SMILESCN(CC(=O)O)C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C15H13ClN2O6/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)
InChIKeyXKTMJKNISBPOSP-UHFFFAOYSA-N
XLogP0.85
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid (CID 12852688) is 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid is CN(CC(=O)O)C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid?
The InChIKey is XKTMJKNISBPOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6/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).
What are the key properties of 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid?
2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid has a molecular weight of 352.73 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[carboxymethyl(methyl)carbamoyl]-6-chloro-2-oxocyclohepta[b]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 12852688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).