cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

C18H16BrNO3 — CID 96564771

About cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (PubChem CID 96564771) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
• PubChem CID: 96564771
• Molecular Formula: C18H16BrNO3
• Molecular Weight: 374.23 g/mol
• Exact Mass: 373.03
• IUPAC Name: cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H16BrNO3/c19-12-2-4-13(5-3-12)20-18(21)15-10-14(15)11-1-6-16-17(9-11)23-8-7-22-16/h1-6,9,14-15H,7-8,10H2,(H,20,21)/t14-,15-/m0/s1
• InChIKey: RCGYBZXQRRSJRW-GJZGRUSLSA-N
• XLogP: 3.96
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.23
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (CID 96564771) is cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is O=C(Nc1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The InChIKey is RCGYBZXQRRSJRW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H16BrNO3/c19-12-2-4-13(5-3-12)20-18(21)15-10-14(15)11-1-6-16-17(9-11)23-8-7-22-16/h1-6,9,14-15H,7-8,10H2,(H,20,21)/t14-,15-/m0/s1.

What are the key properties of cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 374.23 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 96564771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).