N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H12ClN3O3 — CID 34334261

IUPACN-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nn1cnc2ccccc21)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H12ClN3O3/c17-11-7-10(8-14-15(11)23-6-5-22-14)16(21)19-20-9-18-12-3-1-2-4-13(12)20/h1-4,7-9H,5-6H2,(H,19,21)
InChIKeyHNOFCGDHVNAOBY-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.84
Rot. Bonds2

About N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 34334261) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID34334261
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC NameN-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nn1cnc2ccccc21)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H12ClN3O3/c17-11-7-10(8-14-15(11)23-6-5-22-14)16(21)19-20-9-18-12-3-1-2-4-13(12)20/h1-4,7-9H,5-6H2,(H,19,21)
InChIKeyHNOFCGDHVNAOBY-UHFFFAOYSA-N
XLogP2.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzimidazol-1-yl)-7-chloro-1,3-benzodioxole-5-carboxamide
CID 34334265
N-(benzimidazol-1-yl)-2,4-dichlorobenzamide
CID 17464518
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 134009427
N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31101372
N-(benzimidazol-1-yl)-5-bromopyridine-3-carboxamide
CID 17481088
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
N-(benzimidazol-1-yl)-5-chlorothiophene-2-carboxamide
CID 34328272
benzimidazol-1-ylcarbamic acid
CID 21218422
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide
CID 78813932

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 34334261) is N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nn1cnc2ccccc21)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is HNOFCGDHVNAOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-11-7-10(8-14-15(11)23-6-5-22-14)16(21)19-20-9-18-12-3-1-2-4-13(12)20/h1-4,7-9H,5-6H2,(H,19,21).
What are the key properties of N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 329.74 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-1-yl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 34334261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).