(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide

C11H13NO2 — CID 97426893

IUPAC(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C11H13NO2/c1-12-11(13)10-6-8-4-2-3-5-9(8)7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyJHANVJCSBVGCOI-JTQLQIEISA-N
MW191.23 g/mol
LogP0.87
Rot. Bonds1

About (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide

(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide (PubChem CID 97426893) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide
PubChem CID97426893
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C11H13NO2/c1-12-11(13)10-6-8-4-2-3-5-9(8)7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyJHANVJCSBVGCOI-JTQLQIEISA-N
XLogP0.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide (CID 97426893) is (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CO1.
What is the InChIKey of (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide?
The InChIKey is JHANVJCSBVGCOI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-11(13)10-6-8-4-2-3-5-9(8)7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide?
(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide has a molecular weight of 191.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide is sourced from PubChem (CID 97426893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).