methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate

C11H10ClNO3 — CID 15347133

IUPACmethyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(N)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C11H10ClNO3/c1-16-10(15)11(13)5-6-4-7(12)2-3-8(6)9(11)14/h2-4H,5,13H2,1H3
InChIKeyZXEGDPOILHYLCH-UHFFFAOYSA-N
MW239.66 g/mol
LogP0.95
Rot. Bonds1

About methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate

methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate (PubChem CID 15347133) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate
PubChem CID15347133
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(N)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C11H10ClNO3/c1-16-10(15)11(13)5-6-4-7(12)2-3-8(6)9(11)14/h2-4H,5,13H2,1H3
InChIKeyZXEGDPOILHYLCH-UHFFFAOYSA-N
XLogP0.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate (CID 15347133) is methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(N)Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate?
The InChIKey is ZXEGDPOILHYLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-10(15)11(13)5-6-4-7(12)2-3-8(6)9(11)14/h2-4H,5,13H2,1H3.
What are the key properties of methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate?
methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 15347133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).