2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid

C14H14BrNO4 — CID 62354931

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H14BrNO4/c1-2-4-16-12(14(17)18)9-7-10(15)13-11(8-9)19-5-3-6-20-13/h1,7-8,12,16H,3-6H2,(H,17,18)
InChIKeyASBRJPLLYMQRTF-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.96
Rot. Bonds4

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid (PubChem CID 62354931) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
PubChem CID62354931
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H14BrNO4/c1-2-4-16-12(14(17)18)9-7-10(15)13-11(8-9)19-5-3-6-20-13/h1,7-8,12,16H,3-6H2,(H,17,18)
InChIKeyASBRJPLLYMQRTF-UHFFFAOYSA-N
XLogP1.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetic acid
CID 61002763
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetate
CID 62365467
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62355085
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
methyl 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-enylamino)acetate
CID 62355073
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
CID 62224443

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid (CID 62354931) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid is C#CCNC(C(=O)O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid?
The InChIKey is ASBRJPLLYMQRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-2-4-16-12(14(17)18)9-7-10(15)13-11(8-9)19-5-3-6-20-13/h1,7-8,12,16H,3-6H2,(H,17,18).
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid has a molecular weight of 340.17 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid is sourced from PubChem (CID 62354931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).