8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate

C16H21NO4 — CID 42035223

IUPAC8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate
SMILESO=C([O-])c1cc2c(c(C[NH+]3CCCCCC3)c1)OCOC2
InChIInChI=1S/C16H21NO4/c18-16(19)12-7-13(9-17-5-3-1-2-4-6-17)15-14(8-12)10-20-11-21-15/h7-8H,1-6,9-11H2,(H,18,19)
InChIKeySRAJHGRWVJLNSP-UHFFFAOYSA-N
MW291.35 g/mol
LogP-0.12
Rot. Bonds3

About 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate

8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate (PubChem CID 42035223) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate
PubChem CID42035223
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate
SMILESO=C([O-])c1cc2c(c(C[NH+]3CCCCCC3)c1)OCOC2
InChIInChI=1S/C16H21NO4/c18-16(19)12-7-13(9-17-5-3-1-2-4-6-17)15-14(8-12)10-20-11-21-15/h7-8H,1-6,9-11H2,(H,18,19)
InChIKeySRAJHGRWVJLNSP-UHFFFAOYSA-N
XLogP-0.12
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
CID 42182061
1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium
CID 9261828
1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
CID 83901380
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyrazole-4-carboxamide
CID 64780851
1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 8591046
1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 9494373
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
1-(1,3-dihydrobenzo[e][2]benzofuran-4-ylmethyl)piperidin-1-ium chloride
CID 44658961
2-(8-fluoro-4H-1,3-benzodioxin-6-yl)acetic acid
CID 83885706
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate?
The IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate (CID 42035223) is 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate.
What is the SMILES notation for 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate?
The canonical SMILES for 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate is O=C([O-])c1cc2c(c(C[NH+]3CCCCCC3)c1)OCOC2.
What is the InChIKey of 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate?
The InChIKey is SRAJHGRWVJLNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19)12-7-13(9-17-5-3-1-2-4-6-17)15-14(8-12)10-20-11-21-15/h7-8H,1-6,9-11H2,(H,18,19).
What are the key properties of 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate?
8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate has a molecular weight of 291.35 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate is sourced from PubChem (CID 42035223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).