aminomethyl 1,3-dihydroisoindole-2-carboxylate

C10H12N2O2 — CID 154463636

IUPACaminomethyl 1,3-dihydroisoindole-2-carboxylate
SMILESNCOC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C10H12N2O2/c11-7-14-10(13)12-5-8-3-1-2-4-9(8)6-12/h1-4H,5-7,11H2
InChIKeyOCTGVYKMBPEJKS-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.05
Rot. Bonds1

About aminomethyl 1,3-dihydroisoindole-2-carboxylate

aminomethyl 1,3-dihydroisoindole-2-carboxylate (PubChem CID 154463636) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is aminomethyl 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameaminomethyl 1,3-dihydroisoindole-2-carboxylate
PubChem CID154463636
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Nameaminomethyl 1,3-dihydroisoindole-2-carboxylate
SMILESNCOC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C10H12N2O2/c11-7-14-10(13)12-5-8-3-1-2-4-9(8)6-12/h1-4H,5-7,11H2
InChIKeyOCTGVYKMBPEJKS-UHFFFAOYSA-N
XLogP1.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethyl 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of aminomethyl 1,3-dihydroisoindole-2-carboxylate (CID 154463636) is aminomethyl 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for aminomethyl 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for aminomethyl 1,3-dihydroisoindole-2-carboxylate is NCOC(=O)N1Cc2ccccc2C1.
What is the InChIKey of aminomethyl 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is OCTGVYKMBPEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-7-14-10(13)12-5-8-3-1-2-4-9(8)6-12/h1-4H,5-7,11H2.
What are the key properties of aminomethyl 1,3-dihydroisoindole-2-carboxylate?
aminomethyl 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 192.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 154463636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).