oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine

C12H15NO5 — CID 118995107

IUPACoxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine
SMILESNC1CCOc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C10H13NO.C2H2O4/c11-9-5-6-12-10-4-2-1-3-8(10)7-9;3-1(4)2(5)6/h1-4,9H,5-7,11H2;(H,3,4)(H,5,6)
InChIKeyJWQDRUNEVFPSMY-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.49
Rot. Bonds

About oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine

oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine (PubChem CID 118995107) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine.

Molecular Properties

Compound Nameoxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine
PubChem CID118995107
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameoxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine
SMILESNC1CCOc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C10H13NO.C2H2O4/c11-9-5-6-12-10-4-2-1-3-8(10)7-9;3-1(4)2(5)6/h1-4,9H,5-7,11H2;(H,3,4)(H,5,6)
InChIKeyJWQDRUNEVFPSMY-UHFFFAOYSA-N
XLogP0.49
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide
CID 97272217
8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
CID 82410402
7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
CID 82600925
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
carbamic acid;2,3-dihydro-1,4-benzodioxine
CID 67613608
acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol
CID 171686889
3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97206326

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The IUPAC name of oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine (CID 118995107) is oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine.
What is the SMILES notation for oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The canonical SMILES for oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine is NC1CCOc2ccccc2C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The InChIKey is JWQDRUNEVFPSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C2H2O4/c11-9-5-6-12-10-4-2-1-3-8(10)7-9;3-1(4)2(5)6/h1-4,9H,5-7,11H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine has a molecular weight of 253.25 g/mol, XLogP of 0.49, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine is sourced from PubChem (CID 118995107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).