1,1,2-trimethyl-3H-isoindole-4-carboxamide

C12H16N2O — CID 175542528

IUPAC1,1,2-trimethyl-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(N)=O)cccc2C1(C)C
InChIInChI=1S/C12H16N2O/c1-12(2)10-6-4-5-8(11(13)15)9(10)7-14(12)3/h4-6H,7H2,1-3H3,(H2,13,15)
InChIKeyOITQNUSQFUPYAI-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.47
Rot. Bonds1

About 1,1,2-trimethyl-3H-isoindole-4-carboxamide

1,1,2-trimethyl-3H-isoindole-4-carboxamide (PubChem CID 175542528) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,1,2-trimethyl-3H-isoindole-4-carboxamide.

Molecular Properties

Compound Name1,1,2-trimethyl-3H-isoindole-4-carboxamide
PubChem CID175542528
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1,1,2-trimethyl-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(N)=O)cccc2C1(C)C
InChIInChI=1S/C12H16N2O/c1-12(2)10-6-4-5-8(11(13)15)9(10)7-14(12)3/h4-6H,7H2,1-3H3,(H2,13,15)
InChIKeyOITQNUSQFUPYAI-UHFFFAOYSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3H-isoindole-4-carboxamide?
The IUPAC name of 1,1,2-trimethyl-3H-isoindole-4-carboxamide (CID 175542528) is 1,1,2-trimethyl-3H-isoindole-4-carboxamide.
What is the SMILES notation for 1,1,2-trimethyl-3H-isoindole-4-carboxamide?
The canonical SMILES for 1,1,2-trimethyl-3H-isoindole-4-carboxamide is CN1Cc2c(C(N)=O)cccc2C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-3H-isoindole-4-carboxamide?
The InChIKey is OITQNUSQFUPYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2)10-6-4-5-8(11(13)15)9(10)7-14(12)3/h4-6H,7H2,1-3H3,(H2,13,15).
What are the key properties of 1,1,2-trimethyl-3H-isoindole-4-carboxamide?
1,1,2-trimethyl-3H-isoindole-4-carboxamide has a molecular weight of 204.27 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3H-isoindole-4-carboxamide is sourced from PubChem (CID 175542528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).