3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid

C15H13NO3 — CID 2736144

IUPAC3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C15H13NO3/c17-13(18)7-6-12-9-11-4-1-3-10-5-2-8-16(14(10)11)15(12)19/h1,3-4,6-7,9H,2,5,8H2,(H,17,18)
InChIKeyJXLXOIXOMHOAGJ-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.05
Rot. Bonds2

About 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid

3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid (PubChem CID 2736144) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
PubChem CID2736144
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C15H13NO3/c17-13(18)7-6-12-9-11-4-1-3-10-5-2-8-16(14(10)11)15(12)19/h1,3-4,6-7,9H,2,5,8H2,(H,17,18)
InChIKeyJXLXOIXOMHOAGJ-UHFFFAOYSA-N
XLogP2.05
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-acetamido-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 18802161
N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
CID 3473727
(2R)-2-amino-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoic acid
CID 125361978
(E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
CID 39377693
N-cyclohexyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxamide
CID 4153589
2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile
CID 121210378
1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ylmethanol
CID 117275521
3-(2-aminobutyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;hydrochloride
CID 170889347
7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid
CID 59535511
(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid
CID 82523188
3-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]prop-2-enoic acid
CID 71255278
4-[(E)-2-carboxyethenyl]naphthalene-2-carboxylic acid
CID 6447549

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid (CID 2736144) is 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid is O=C(O)C=Cc1cc2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
The InChIKey is JXLXOIXOMHOAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-13(18)7-6-12-9-11-4-1-3-10-5-2-8-16(14(10)11)15(12)19/h1,3-4,6-7,9H,2,5,8H2,(H,17,18).
What are the key properties of 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid?
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid has a molecular weight of 255.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 2736144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).