methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate

C17H16N2O2 — CID 660618

IUPACmethyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate
SMILESC/N=C1\c2ccccc2CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H16N2O2/c1-18-16-15-9-4-3-6-13(15)11-19(16)14-8-5-7-12(10-14)17(20)21-2/h3-10H,11H2,1-2H3/b18-16+
InChIKeyKCBFTSOINRMBJZ-FBMGVBCBSA-N
MW280.33 g/mol
LogP2.87
Rot. Bonds2

About methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate

methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate (PubChem CID 660618) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate
PubChem CID660618
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate
SMILESC/N=C1\c2ccccc2CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H16N2O2/c1-18-16-15-9-4-3-6-13(15)11-19(16)14-8-5-7-12(10-14)17(20)21-2/h3-10H,11H2,1-2H3/b18-16+
InChIKeyKCBFTSOINRMBJZ-FBMGVBCBSA-N
XLogP2.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-4-chlorobenzamide
CID 2352887
4-methoxy-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]benzamide
CID 2342968
methyl 3-(2-oxopiperidin-1-yl)benzoate
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methyl 4-(3-imino-1H-isoindol-2-yl)benzoate
CID 1211030
methyl 3-(3-oxomorpholin-4-yl)benzoate
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methyl 3-(3-amino-2-oxopyrrolidin-1-yl)benzoate
CID 142835055
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate?
The IUPAC name of methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate (CID 660618) is methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate?
The canonical SMILES for methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate is C/N=C1\c2ccccc2CN1c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate?
The InChIKey is KCBFTSOINRMBJZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-18-16-15-9-4-3-6-13(15)11-19(16)14-8-5-7-12(10-14)17(20)21-2/h3-10H,11H2,1-2H3/b18-16+.
What are the key properties of methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate?
methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate has a molecular weight of 280.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylimino-1H-isoindol-2-yl)benzoate is sourced from PubChem (CID 660618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).