N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H12ClNO3 — CID 1071618

IUPACN-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12ClNO3/c16-11-2-1-3-12(9-11)17-15(18)10-4-5-13-14(8-10)20-7-6-19-13/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyGRPCZFMZJNESBJ-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.36
Rot. Bonds2

About N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1071618) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1071618
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC NameN-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12ClNO3/c16-11-2-1-3-12(9-11)17-15(18)10-4-5-13-14(8-10)20-7-6-19-13/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyGRPCZFMZJNESBJ-UHFFFAOYSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1071618) is N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GRPCZFMZJNESBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-11-2-1-3-12(9-11)17-15(18)10-4-5-13-14(8-10)20-7-6-19-13/h1-5,8-9H,6-7H2,(H,17,18).
What are the key properties of N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1071618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).