3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide

C17H15ClN2O3 — CID 97219460

IUPAC3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1C[C@H]1c1ccc2c(c1)OCCO2)c1ccncc1Cl
InChIInChI=1S/C17H15ClN2O3/c18-13-9-19-4-3-11(13)17(21)20-14-8-12(14)10-1-2-15-16(7-10)23-6-5-22-15/h1-4,7,9,12,14H,5-6,8H2,(H,20,21)/t12-,14-/m0/s1
InChIKeyCWMOEFMHNVGLFK-JSGCOSHPSA-N
MW330.77 g/mol
LogP2.79
Rot. Bonds3

About 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide

3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide (PubChem CID 97219460) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide
PubChem CID97219460
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide
SMILESO=C(N[C@H]1C[C@H]1c1ccc2c(c1)OCCO2)c1ccncc1Cl
InChIInChI=1S/C17H15ClN2O3/c18-13-9-19-4-3-11(13)17(21)20-14-8-12(14)10-1-2-15-16(7-10)23-6-5-22-15/h1-4,7,9,12,14H,5-6,8H2,(H,20,21)/t12-,14-/m0/s1
InChIKeyCWMOEFMHNVGLFK-JSGCOSHPSA-N
XLogP2.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide?
The IUPAC name of 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide (CID 97219460) is 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide?
The canonical SMILES for 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide is O=C(N[C@H]1C[C@H]1c1ccc2c(c1)OCCO2)c1ccncc1Cl.
What is the InChIKey of 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide?
The InChIKey is CWMOEFMHNVGLFK-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-13-9-19-4-3-11(13)17(21)20-14-8-12(14)10-1-2-15-16(7-10)23-6-5-22-15/h1-4,7,9,12,14H,5-6,8H2,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide?
3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide has a molecular weight of 330.77 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pyridine-4-carboxamide is sourced from PubChem (CID 97219460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).