5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide

C13H13N3O3 — CID 116883951

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide
SMILESNC(=O)c1ncc(-c2ccc3c(c2)OCCCO3)[nH]1
InChIInChI=1S/C13H13N3O3/c14-12(17)13-15-7-9(16-13)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2,(H2,14,17)(H,15,16)
InChIKeyPTMYUILFGZPTMD-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.34
Rot. Bonds2

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide (PubChem CID 116883951) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide
PubChem CID116883951
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide
SMILESNC(=O)c1ncc(-c2ccc3c(c2)OCCCO3)[nH]1
InChIInChI=1S/C13H13N3O3/c14-12(17)13-15-7-9(16-13)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2,(H2,14,17)(H,15,16)
InChIKeyPTMYUILFGZPTMD-UHFFFAOYSA-N
XLogP1.34
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828367
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]hydrazine
CID 116884079
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-yl-1H-imidazole
CID 43650666
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
CID 70628448
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
CID 106515242
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
1-[5-(2,3-dihydro-1H-inden-5-yl)-1H-imidazol-2-yl]ethanone
CID 116880631
[5-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazol-2-yl]methanamine
CID 82649644

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide (CID 116883951) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide is NC(=O)c1ncc(-c2ccc3c(c2)OCCCO3)[nH]1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide?
The InChIKey is PTMYUILFGZPTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-12(17)13-15-7-9(16-13)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2,(H2,14,17)(H,15,16).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 116883951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).