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

C17H13NO3 — CID 60712717

IUPACN-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H13NO3/c1-2-12-4-3-5-14(10-12)18-17(19)13-6-7-15-16(11-13)21-9-8-20-15/h1,3-7,10-11H,8-9H2,(H,18,19)
InChIKeyOGAXVDYRUSPTOG-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.69
Rot. Bonds2

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

N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 60712717) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID60712717
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC NameN-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H13NO3/c1-2-12-4-3-5-14(10-12)18-17(19)13-6-7-15-16(11-13)21-9-8-20-15/h1,3-7,10-11H,8-9H2,(H,18,19)
InChIKeyOGAXVDYRUSPTOG-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
CID 87843542
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122585498
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
N-[3-[(3-ethynylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42884379
N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28809956
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 60712717) is N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C#Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OGAXVDYRUSPTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-2-12-4-3-5-14(10-12)18-17(19)13-6-7-15-16(11-13)21-9-8-20-15/h1,3-7,10-11H,8-9H2,(H,18,19).
What are the key properties of N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 60712717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).