2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid

C13H11ClN2O4 — CID 62250437

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(Cl)c3c(c2)OCCCO3)[nH]1
InChIInChI=1S/C13H11ClN2O4/c14-8-4-7(12-15-6-9(16-12)13(17)18)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2,(H,15,16)(H,17,18)
InChIKeySGSNBTKZDFYGBV-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.59
Rot. Bonds2

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 62250437) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
PubChem CID62250437
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(Cl)c3c(c2)OCCCO3)[nH]1
InChIInChI=1S/C13H11ClN2O4/c14-8-4-7(12-15-6-9(16-12)13(17)18)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2,(H,15,16)(H,17,18)
InChIKeySGSNBTKZDFYGBV-UHFFFAOYSA-N
XLogP2.59
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid with MolForge

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Related Compounds

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
CID 62250438
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43143778
4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine
CID 66313071
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-phenyl-1H-imidazole-5-carboxylic acid;hydrate
CID 2738138
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 55135563
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927
1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine
CID 114420256
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid
CID 103378041
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid (CID 62250437) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(-c2cc(Cl)c3c(c2)OCCCO3)[nH]1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is SGSNBTKZDFYGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-8-4-7(12-15-6-9(16-12)13(17)18)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2,(H,15,16)(H,17,18).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 62250437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).