N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide

C16H13N3O2 — CID 51050039

IUPACN-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2nonc2c1
InChIInChI=1S/C16H13N3O2/c20-16(11-6-7-13-15(8-11)19-21-18-13)17-14-9-12(14)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,17,20)/t12-,14+/m1/s1
InChIKeyXLYDBSIMZKYIRB-OCCSQVGLSA-N
MW279.30 g/mol
LogP2.51
Rot. Bonds3

About N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 51050039) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID51050039
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC NameN-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2nonc2c1
InChIInChI=1S/C16H13N3O2/c20-16(11-6-7-13-15(8-11)19-21-18-13)17-14-9-12(14)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,17,20)/t12-,14+/m1/s1
InChIKeyXLYDBSIMZKYIRB-OCCSQVGLSA-N
XLogP2.51
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 51050039) is N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide is O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2nonc2c1.
What is the InChIKey of N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is XLYDBSIMZKYIRB-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(11-6-7-13-15(8-11)19-21-18-13)17-14-9-12(14)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,17,20)/t12-,14+/m1/s1.
What are the key properties of N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 51050039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).