methyl 1,3-dihydroisoindole-2-carboximidate

C10H12N2O — CID 119090044

IUPACmethyl 1,3-dihydroisoindole-2-carboximidate
SMILES[H]/N=C(\OC)N1Cc2ccccc2C1
InChIInChI=1S/C10H12N2O/c1-13-10(11)12-6-8-4-2-3-5-9(8)7-12/h2-5,11H,6-7H2,1H3/b11-10-
InChIKeyGTKDWXGHJKFDDZ-KHPPLWFESA-N
MW176.22 g/mol
LogP1.58
Rot. Bonds

About methyl 1,3-dihydroisoindole-2-carboximidate

methyl 1,3-dihydroisoindole-2-carboximidate (PubChem CID 119090044) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is methyl 1,3-dihydroisoindole-2-carboximidate.

Molecular Properties

Compound Namemethyl 1,3-dihydroisoindole-2-carboximidate
PubChem CID119090044
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Namemethyl 1,3-dihydroisoindole-2-carboximidate
SMILES[H]/N=C(\OC)N1Cc2ccccc2C1
InChIInChI=1S/C10H12N2O/c1-13-10(11)12-6-8-4-2-3-5-9(8)7-12/h2-5,11H,6-7H2,1H3/b11-10-
InChIKeyGTKDWXGHJKFDDZ-KHPPLWFESA-N
XLogP1.58
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)ethanimine
CID 63173351
ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833914
(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 88611551
phenyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833954
1-(1,3-dihydroisoindol-2-yl)propan-1-imine
CID 63176539
benzyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate;hydrochloride
CID 19833991
N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 18709604
2,2-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine
CID 63181790
2-[(Z)-heptan-3-ylideneamino]oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833905
1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-imine
CID 63181730
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477
2-(cyclohexylideneamino)oxyethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833970

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dihydroisoindole-2-carboximidate?
The IUPAC name of methyl 1,3-dihydroisoindole-2-carboximidate (CID 119090044) is methyl 1,3-dihydroisoindole-2-carboximidate.
What is the SMILES notation for methyl 1,3-dihydroisoindole-2-carboximidate?
The canonical SMILES for methyl 1,3-dihydroisoindole-2-carboximidate is [H]/N=C(\OC)N1Cc2ccccc2C1.
What is the InChIKey of methyl 1,3-dihydroisoindole-2-carboximidate?
The InChIKey is GTKDWXGHJKFDDZ-KHPPLWFESA-N. The full InChI is InChI=1S/C10H12N2O/c1-13-10(11)12-6-8-4-2-3-5-9(8)7-12/h2-5,11H,6-7H2,1H3/b11-10-.
What are the key properties of methyl 1,3-dihydroisoindole-2-carboximidate?
methyl 1,3-dihydroisoindole-2-carboximidate has a molecular weight of 176.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dihydroisoindole-2-carboximidate is sourced from PubChem (CID 119090044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).