methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate

C14H13ClN2O4 — CID 12852690

IUPACmethyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1c2ccc(Cl)ccc-2[nH]c1=O
InChIInChI=1S/C14H13ClN2O4/c1-17(7-11(18)21-2)14(20)12-9-5-3-8(15)4-6-10(9)16-13(12)19/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyAACIZFIXHQEUDZ-UHFFFAOYSA-N
MW308.72 g/mol
LogP1.38
Rot. Bonds3

About methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate

methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate (PubChem CID 12852690) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate
PubChem CID12852690
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Namemethyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1c2ccc(Cl)ccc-2[nH]c1=O
InChIInChI=1S/C14H13ClN2O4/c1-17(7-11(18)21-2)14(20)12-9-5-3-8(15)4-6-10(9)16-13(12)19/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyAACIZFIXHQEUDZ-UHFFFAOYSA-N
XLogP1.38
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate (CID 12852690) is methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1c2ccc(Cl)ccc-2[nH]c1=O.
What is the InChIKey of methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate?
The InChIKey is AACIZFIXHQEUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-17(7-11(18)21-2)14(20)12-9-5-3-8(15)4-6-10(9)16-13(12)19/h3-6H,7H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate?
methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate has a molecular weight of 308.72 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2-oxo-1H-cyclohepta[b]pyrrole-3-carbonyl)-methylamino]acetate is sourced from PubChem (CID 12852690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).