2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride

C16H15ClO3 — CID 87405349

IUPAC2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CC1C=CC2=C(C=c3ccccc3=CO2)C1
InChIInChI=1S/C16H14O3.ClH/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-19-15;/h1-6,9-11H,7-8H2,(H,17,18);1H
InChIKeyLSVAVTNGXXXKRU-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.96
Rot. Bonds2

About 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride

2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride (PubChem CID 87405349) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride
PubChem CID87405349
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CC1C=CC2=C(C=c3ccccc3=CO2)C1
InChIInChI=1S/C16H14O3.ClH/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-19-15;/h1-6,9-11H,7-8H2,(H,17,18);1H
InChIKeyLSVAVTNGXXXKRU-UHFFFAOYSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride (CID 87405349) is 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride is Cl.O=C(O)CC1C=CC2=C(C=c3ccccc3=CO2)C1.
What is the InChIKey of 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride?
The InChIKey is LSVAVTNGXXXKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.ClH/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-19-15;/h1-6,9-11H,7-8H2,(H,17,18);1H.
What are the key properties of 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride?
2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride has a molecular weight of 290.75 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydrobenzo[c][1]benzoxepin-2-yl)acetic acid;hydrochloride is sourced from PubChem (CID 87405349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).