methyl 4-(3-imino-1H-isoindol-2-yl)benzoate

C16H14N2O2 — CID 1211030

IUPACmethyl 4-(3-imino-1H-isoindol-2-yl)benzoate
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(18)17/h2-9,17H,10H2,1H3/b17-15+
InChIKeyDCKVPDCSILLLAL-BMRADRMJSA-N
MW266.30 g/mol
LogP2.82
Rot. Bonds2

About methyl 4-(3-imino-1H-isoindol-2-yl)benzoate

methyl 4-(3-imino-1H-isoindol-2-yl)benzoate (PubChem CID 1211030) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-(3-imino-1H-isoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-imino-1H-isoindol-2-yl)benzoate
PubChem CID1211030
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namemethyl 4-(3-imino-1H-isoindol-2-yl)benzoate
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(18)17/h2-9,17H,10H2,1H3/b17-15+
InChIKeyDCKVPDCSILLLAL-BMRADRMJSA-N
XLogP2.82
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-imino-1H-isoindol-2-yl)benzoate?
The IUPAC name of methyl 4-(3-imino-1H-isoindol-2-yl)benzoate (CID 1211030) is methyl 4-(3-imino-1H-isoindol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-imino-1H-isoindol-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-imino-1H-isoindol-2-yl)benzoate is [H]/N=C1\c2ccccc2CN1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(3-imino-1H-isoindol-2-yl)benzoate?
The InChIKey is DCKVPDCSILLLAL-BMRADRMJSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-16(19)11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(18)17/h2-9,17H,10H2,1H3/b17-15+.
What are the key properties of methyl 4-(3-imino-1H-isoindol-2-yl)benzoate?
methyl 4-(3-imino-1H-isoindol-2-yl)benzoate has a molecular weight of 266.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-imino-1H-isoindol-2-yl)benzoate is sourced from PubChem (CID 1211030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).