methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride

C12H16ClNO3 — CID 157401731

IUPACmethyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride
SMILESCOC(=O)CC1CCc2cc(N)ccc2O1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-15-12(14)7-10-4-2-8-6-9(13)3-5-11(8)16-10;/h3,5-6,10H,2,4,7,13H2,1H3;1H
InChIKeyZQIIXMAGGZPFJB-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride

methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride (PubChem CID 157401731) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride
PubChem CID157401731
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride
SMILESCOC(=O)CC1CCc2cc(N)ccc2O1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-15-12(14)7-10-4-2-8-6-9(13)3-5-11(8)16-10;/h3,5-6,10H,2,4,7,13H2,1H3;1H
InChIKeyZQIIXMAGGZPFJB-UHFFFAOYSA-N
XLogP1.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 138319732
ethane;ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate;propane
CID 142101154
2-(3-aminobutyl)-3,4-dihydro-2H-chromen-6-amine
CID 163794602
2-[(2R)-6-methyl-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 147031963
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
methyl 2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54645843
methyl 2-[(1S,3S,4aR,9aS)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54645842
methyl 2-[(1R,3S,4aR,9aS)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54646114
2-(methoxymethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 70332550
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride (CID 157401731) is methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride is COC(=O)CC1CCc2cc(N)ccc2O1.Cl.
What is the InChIKey of methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride?
The InChIKey is ZQIIXMAGGZPFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-15-12(14)7-10-4-2-8-6-9(13)3-5-11(8)16-10;/h3,5-6,10H,2,4,7,13H2,1H3;1H.
What are the key properties of methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride?
methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride is sourced from PubChem (CID 157401731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).