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

C11H10ClN5O3 — CID 138052709

IUPAC5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCn1nnnc1NC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H10ClN5O3/c1-17-11(14-15-16-17)13-10(18)6-4-7(12)9-8(5-6)19-2-3-20-9/h4-5H,2-3H2,1H3,(H,13,14,16,18)
InChIKeyGRCCXTAITUGMBY-UHFFFAOYSA-N
MW295.69 g/mol
LogP0.89
Rot. Bonds2

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

5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 138052709) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID138052709
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCn1nnnc1NC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H10ClN5O3/c1-17-11(14-15-16-17)13-10(18)6-4-7(12)9-8(5-6)19-2-3-20-9/h4-5H,2-3H2,1H3,(H,13,14,16,18)
InChIKeyGRCCXTAITUGMBY-UHFFFAOYSA-N
XLogP0.89
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 49265755
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86930030
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43500876
5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 134009427
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115877596
5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 138052709) is 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cn1nnnc1NC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is GRCCXTAITUGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c1-17-11(14-15-16-17)13-10(18)6-4-7(12)9-8(5-6)19-2-3-20-9/h4-5H,2-3H2,1H3,(H,13,14,16,18).
What are the key properties of 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 295.69 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 138052709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).