3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride

C12H15ClN2O3 — CID 66967731

IUPAC3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride
SMILESCC1(C)CNc2ncc(C=CC(=O)O)cc2O1.Cl
InChIInChI=1S/C12H14N2O3.ClH/c1-12(2)7-14-11-9(17-12)5-8(6-13-11)3-4-10(15)16;/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16);1H
InChIKeyWOMYWKHCMIGCFO-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.18
Rot. Bonds2

About 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride

3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride (PubChem CID 66967731) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride
PubChem CID66967731
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride
SMILESCC1(C)CNc2ncc(C=CC(=O)O)cc2O1.Cl
InChIInChI=1S/C12H14N2O3.ClH/c1-12(2)7-14-11-9(17-12)5-8(6-13-11)3-4-10(15)16;/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16);1H
InChIKeyWOMYWKHCMIGCFO-UHFFFAOYSA-N
XLogP2.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid
CID 59332879
(E)-3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydron;chloride
CID 66966691
(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride
CID 162308233
3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
CID 123602637
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 68913813
(E)-3-(5,6,7,8,9,10,11,12-octahydropyrido[2,3-b][1,5]diazecin-3-yl)prop-2-enoic acid
CID 142907179
2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine
CID 13196546
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
CID 118087115
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
CID 59332871
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
CID 66966559

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride (CID 66967731) is 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride is CC1(C)CNc2ncc(C=CC(=O)O)cc2O1.Cl.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride?
The InChIKey is WOMYWKHCMIGCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3.ClH/c1-12(2)7-14-11-9(17-12)5-8(6-13-11)3-4-10(15)16;/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16);1H.
What are the key properties of 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride?
3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride has a molecular weight of 270.72 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 66967731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).