methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate

C10H10ClNO2 — CID 130064567

IUPACmethyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1)CNC2
InChIInChI=1S/C10H10ClNO2/c1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6/h2-3,12H,4-5H2,1H3
InChIKeyRZRGRKIDRRTXBF-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.73
Rot. Bonds1

About methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate

methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate (PubChem CID 130064567) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate
PubChem CID130064567
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Namemethyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1)CNC2
InChIInChI=1S/C10H10ClNO2/c1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6/h2-3,12H,4-5H2,1H3
InChIKeyRZRGRKIDRRTXBF-UHFFFAOYSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate (CID 130064567) is methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1)CNC2.
What is the InChIKey of methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate?
The InChIKey is RZRGRKIDRRTXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6/h2-3,12H,4-5H2,1H3.
What are the key properties of methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate?
methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate has a molecular weight of 211.65 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate is sourced from PubChem (CID 130064567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).